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


IBS-ZINC02394468

 MMsINC code: MMs01849687
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)CCCC)cccc3
InChI:   InChI=1/C25H29N5O/c1-4-6-9-17-12-14-18(15-13-17)30-23(26)21(25(31)27-16(3)5-2)22-24(30)29-20-11-8-7-10-19(20)28-22/h7-8,10-16H,4-6,9,26H2,1-3H3,(H,27,31)/t16-/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)=124.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -7.42431  SlogP: 5.02677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479362  Sterimol/B1: 2.63417  Sterimol/B2: 5.0771  Sterimol/B3: 5.41759
  Sterimol/B4: 8.20949  Sterimol/L: 19.9029 
 
 Surface and Volume Properties
  Accessible surface: 762.263  Positive charged surface: 496.125  Negative charged surface: 266.138  Volume: 421.875
  Hydrophobic surface: 586.754  Hydrophilic surface: 175.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.