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COMGENEX-ZINC06677054

 MMsINC code: MMs01179475
Type: Tautomer
Formula: C24H25N3O3
SMILES:   O1c2c(OCC1CN(C(=O)C1CC1c1ccccc1)Cc1nccn1C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-26-12-11-25-23(26)15-27(14-18-16-29-21-9-5-6-10-22(21)30-18)24(28)20-13-19(20)17-7-3-2-4-8-17/h2-12,18-20H,13-16H2,1H3/t18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -3.61003  SlogP: 4.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142255  Sterimol/B1: 2.34647  Sterimol/B2: 4.1266  Sterimol/B3: 5.44895
  Sterimol/B4: 9.77145  Sterimol/L: 17.4881 
 
 Surface and Volume Properties
  Accessible surface: 660.463  Positive charged surface: 442.462  Negative charged surface: 218.002  Volume: 396.375
  Hydrophobic surface: 590.579  Hydrophilic surface: 69.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01179474
COMGENEX-ZINC06677054