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COMGENEX-ZINC04806792

 MMsINC code: MMs01163417
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N(Cc1ccccc1)CCC(=O)NC(CCc1ccccc1)C)c1nccnc1
InChI:   InChI=1/C25H28N4O2/c1-20(12-13-21-8-4-2-5-9-21)28-24(30)14-17-29(19-22-10-6-3-7-11-22)25(31)23-18-26-15-16-27-23/h2-11,15-16,18,20H,12-14,17,19H2,1H3,(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.2424  SlogP: 3.91297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844178  Sterimol/B1: 2.24771  Sterimol/B2: 4.80383  Sterimol/B3: 6.46467
  Sterimol/B4: 7.94344  Sterimol/L: 19.7052 
 
 Surface and Volume Properties
  Accessible surface: 723.633  Positive charged surface: 479.577  Negative charged surface: 244.057  Volume: 421.375
  Hydrophobic surface: 620.628  Hydrophilic surface: 103.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.