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COMGENEX-ZINC04172516

 MMsINC code: MMs01130026
Type: Ionized
Formula: C27H29N4O+
SMILES:   O=C(N1CC[NH+](CC1)Cc1ccccc1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C27H28N4O/c32-27(30-17-15-29(16-18-30)21-22-9-3-1-4-10-22)19-24(23-11-5-2-6-12-23)25-20-28-26-13-7-8-14-31(25)26/h1-14,20,24H,15-19,21H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.556 g/mol  logS: -4.18487  SlogP: 3.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895076  Sterimol/B1: 3.38283  Sterimol/B2: 4.66595  Sterimol/B3: 5.53822
  Sterimol/B4: 7.45284  Sterimol/L: 18.8561 
 
 Surface and Volume Properties
  Accessible surface: 741.665  Positive charged surface: 486.768  Negative charged surface: 254.897  Volume: 441.5
  Hydrophobic surface: 677.606  Hydrophilic surface: 64.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01130025
COMGENEX-ZINC04172516