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COMGENEX-ZINC06688912

 MMsINC code: MMs01183970
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N(Cc1ccccc1-c1ccccc1)Cc1nccn1C)C1N(CCC1)C(=O)C
InChI:   InChI=1/C25H28N4O2/c1-19(30)29-15-8-13-23(29)25(31)28(18-24-26-14-16-27(24)2)17-21-11-6-7-12-22(21)20-9-4-3-5-10-20/h3-7,9-12,14,16,23H,8,13,15,17-18H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.57567  SlogP: 4.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278188  Sterimol/B1: 2.58042  Sterimol/B2: 4.15007  Sterimol/B3: 7.05132
  Sterimol/B4: 7.32422  Sterimol/L: 14.8393 
 
 Surface and Volume Properties
  Accessible surface: 651.639  Positive charged surface: 453.492  Negative charged surface: 196.21  Volume: 418
  Hydrophobic surface: 587.837  Hydrophilic surface: 63.802
 
 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.