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COMGENEX-ZINC06766106

 MMsINC code: MMs01201593
Type: Neutral
Formula: C22H30ClN5O
SMILES:   Clc1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)NC(C)C)C)CC
InChI:   InChI=1/C22H30ClN5O/c1-5-20-19(14-17-6-8-18(23)9-7-17)21(26-16(4)25-20)27-10-12-28(13-11-27)22(29)24-15(2)3/h6-9,15H,5,10-14H2,1-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.969 g/mol  logS: -4.28214  SlogP: 3.83156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115257  Sterimol/B1: 2.62424  Sterimol/B2: 4.90213  Sterimol/B3: 6.17842
  Sterimol/B4: 8.77186  Sterimol/L: 17.4127 
 
 Surface and Volume Properties
  Accessible surface: 700.984  Positive charged surface: 458.091  Negative charged surface: 242.893  Volume: 410.5
  Hydrophobic surface: 576.365  Hydrophilic surface: 124.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.