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COMGENEX-ZINC06766510

 MMsINC code: MMs01201981
Type: Neutral
Formula: C21H29ClN4O
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C21H29ClN4O/c1-3-24(4-2)13-11-23-20(27)16-26-15-14-25-12-5-6-19(25)21(26)17-7-9-18(22)10-8-17/h5-10,12,21H,3-4,11,13-16H2,1-2H3,(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.943 g/mol  logS: -3.12239  SlogP: 3.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085313  Sterimol/B1: 2.09253  Sterimol/B2: 4.92728  Sterimol/B3: 6.66463
  Sterimol/B4: 8.04038  Sterimol/L: 17.8734 
 
 Surface and Volume Properties
  Accessible surface: 695.835  Positive charged surface: 459.114  Negative charged surface: 236.721  Volume: 388.875
  Hydrophobic surface: 591.213  Hydrophilic surface: 104.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01201982
COMGENEX-ZINC06766510