logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC01300904

 MMsINC code: MMs01766561
Type: Neutral
Formula: C25H31N3O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCc1ccccc1
InChI:   InChI=1/C25H31N3O/c1-18-10-11-23-22(14-18)21-8-5-9-24-25(21)28(23)13-12-27(24)17-20(29)16-26-15-19-6-3-2-4-7-19/h2-4,6-7,10-11,14,20,24,26,29H,5,8-9,12-13,15-17H2,1H3/t20-,24-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=96.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.13563  SlogP: 4.42169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364739  Sterimol/B1: 3.46084  Sterimol/B2: 3.46741  Sterimol/B3: 4.27804
  Sterimol/B4: 7.21418  Sterimol/L: 21.5964 
 
 Surface and Volume Properties
  Accessible surface: 707.733  Positive charged surface: 492.717  Negative charged surface: 209.388  Volume: 403.75
  Hydrophobic surface: 649.007  Hydrophilic surface: 58.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01766562
IBS-ZINC01300904