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COMGENEX-ZINC06688960

 MMsINC code: MMs01184030
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C24H26N4O2/c1-18(29)27-14-7-12-22(27)24(30)28(17-23-25-13-15-26(23)2)21-11-6-10-20(16-21)19-8-4-3-5-9-19/h3-6,8-11,13,15-16,22H,7,12,14,17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -4.63163  SlogP: 4.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126111  Sterimol/B1: 2.57113  Sterimol/B2: 4.30345  Sterimol/B3: 6.54543
  Sterimol/B4: 6.67505  Sterimol/L: 17.2901 
 
 Surface and Volume Properties
  Accessible surface: 644.576  Positive charged surface: 415.684  Negative charged surface: 222.237  Volume: 396.25
  Hydrophobic surface: 573.163  Hydrophilic surface: 71.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.