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


IFLAB-ZINC04148691

 MMsINC code: MMs02022536
Type: Neutral
Formula: C27H30N3+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C27H29N3/c1-20-26(23-11-5-6-12-24(23)29-20)27(25-13-7-8-16-28-25)30-17-14-22(15-18-30)19-21-9-3-2-4-10-21/h2-13,16,22,27,29H,14-15,17-19H2,1H3/p+1/t27-/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)=69.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.558 g/mol  logS: -5.26944  SlogP: 4.59379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150637  Sterimol/B1: 2.46231  Sterimol/B2: 6.0072  Sterimol/B3: 6.93893
  Sterimol/B4: 7.14046  Sterimol/L: 16.3003 
 
 Surface and Volume Properties
  Accessible surface: 693.762  Positive charged surface: 454.767  Negative charged surface: 237.619  Volume: 423
  Hydrophobic surface: 659.816  Hydrophilic surface: 33.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02022537
IFLAB-ZINC04148691