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COMGENEX-ZINC04210267

 MMsINC code: MMs01130653
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NCCc1ccccc1)c1cc(NC(=O)CCCC)ccc1N1CCCC1
InChI:   InChI=1/C24H31N3O2/c1-2-3-11-23(28)26-20-12-13-22(27-16-7-8-17-27)21(18-20)24(29)25-15-14-19-9-5-4-6-10-19/h4-6,9-10,12-13,18H,2-3,7-8,11,14-17H2,1H3,(H,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.28183  SlogP: 4.38797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689677  Sterimol/B1: 3.01086  Sterimol/B2: 4.35211  Sterimol/B3: 7.42263
  Sterimol/B4: 9.0084  Sterimol/L: 16.6867 
 
 Surface and Volume Properties
  Accessible surface: 749.447  Positive charged surface: 535.559  Negative charged surface: 213.888  Volume: 407.125
  Hydrophobic surface: 639.225  Hydrophilic surface: 110.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.