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COMGENEX-ZINC06669126

 MMsINC code: MMs01177321
Type: Neutral
Formula: C24H35N3O2
SMILES:   O1CCN(CC1)CCCN(C(=O)c1ccc(cc1)C(C)(C)C)Cc1n(ccc1)C
InChI:   InChI=1/C24H35N3O2/c1-24(2,3)21-10-8-20(9-11-21)23(28)27(19-22-7-5-12-25(22)4)14-6-13-26-15-17-29-18-16-26/h5,7-12H,6,13-19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -4.09379  SlogP: 4.3129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117107  Sterimol/B1: 2.74481  Sterimol/B2: 5.11465  Sterimol/B3: 5.50152
  Sterimol/B4: 10.3016  Sterimol/L: 15.3385 
 
 Surface and Volume Properties
  Accessible surface: 704.211  Positive charged surface: 522.96  Negative charged surface: 181.251  Volume: 418.25
  Hydrophobic surface: 587.292  Hydrophilic surface: 116.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01177322
COMGENEX-ZINC06669126