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COMGENEX-ZINC06676097

 MMsINC code: MMs01178460
Type: Tautomer
Formula: C23H23N3O3
SMILES:   O1C(CCC1=O)C(=O)N(Cc1ccccc1-c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C23H23N3O3/c1-25-14-13-24-21(25)16-26(23(28)20-11-12-22(27)29-20)15-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.59005  SlogP: 4.2135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205753  Sterimol/B1: 2.14189  Sterimol/B2: 4.0803  Sterimol/B3: 6.85288
  Sterimol/B4: 7.77304  Sterimol/L: 15.551 
 
 Surface and Volume Properties
  Accessible surface: 614.717  Positive charged surface: 392.165  Negative charged surface: 220.595  Volume: 378.75
  Hydrophobic surface: 491.192  Hydrophilic surface: 123.525
 
 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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Parent related molecule:


MMs01178459
COMGENEX-ZINC06676097