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COMGENEX-ZINC06669129

 MMsINC code: MMs01177327
Type: Neutral
Formula: C24H35N3O2
SMILES:   O1CCN(CC1)CCCN(C(=O)c1ccc(cc1)CCCC)Cc1n(ccc1)C
InChI:   InChI=1/C24H35N3O2/c1-3-4-7-21-9-11-22(12-10-21)24(28)27(20-23-8-5-13-25(23)2)15-6-14-26-16-18-29-19-17-26/h5,8-13H,3-4,6-7,14-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.563 g/mol  logS: -4.09379  SlogP: 4.35797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823816  Sterimol/B1: 2.92814  Sterimol/B2: 4.81054  Sterimol/B3: 7.15997
  Sterimol/B4: 8.22447  Sterimol/L: 17.1934 
 
 Surface and Volume Properties
  Accessible surface: 729.624  Positive charged surface: 548.874  Negative charged surface: 180.75  Volume: 421.125
  Hydrophobic surface: 640.744  Hydrophilic surface: 88.88
 
 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


MMs01177328
COMGENEX-ZINC06669129