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COMGENEX-ZINC00735309

 MMsINC code: MMs01125722
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N1CCCC1)c1cc(NC(=O)CCC)ccc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C27H35N3O2/c1-2-8-26(31)28-23-11-12-25(24(20-23)27(32)30-15-6-7-16-30)29-17-13-22(14-18-29)19-21-9-4-3-5-10-21/h3-5,9-12,20,22H,2,6-8,13-19H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.60278  SlogP: 5.12027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605671  Sterimol/B1: 2.54537  Sterimol/B2: 4.21373  Sterimol/B3: 4.52547
  Sterimol/B4: 12.1588  Sterimol/L: 19.8143 
 
 Surface and Volume Properties
  Accessible surface: 769.643  Positive charged surface: 562.922  Negative charged surface: 206.721  Volume: 449
  Hydrophobic surface: 676.983  Hydrophilic surface: 92.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.