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COMGENEX-ZINC06775839

 MMsINC code: MMs01208034
Type: Neutral
Formula: C23H31ClN4O2
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NC(C)C
InChI:   InChI=1/C23H31ClN4O2/c1-16(2)14-27(23(30)25-17(3)4)15-21(29)28-13-12-26-11-5-6-20(26)22(28)18-7-9-19(24)10-8-18/h5-11,16-17,22H,12-15H2,1-4H3,(H,25,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.98 g/mol  logS: -3.85917  SlogP: 4.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181831  Sterimol/B1: 2.89739  Sterimol/B2: 4.95431  Sterimol/B3: 5.16996
  Sterimol/B4: 8.55719  Sterimol/L: 17.0014 
 
 Surface and Volume Properties
  Accessible surface: 706.403  Positive charged surface: 447.11  Negative charged surface: 259.293  Volume: 421.375
  Hydrophobic surface: 583.137  Hydrophilic surface: 123.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.