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COMGENEX-ZINC00746875

 MMsINC code: MMs01127205
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C24H29N3O3/c28-23(15-18-7-2-1-3-8-18)26-19-10-11-22(27-12-4-5-13-27)21(16-19)24(29)25-17-20-9-6-14-30-20/h1-3,7-8,10-11,16,20H,4-6,9,12-15,17H2,(H,25,29)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.73728  SlogP: 3.37677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713636  Sterimol/B1: 3.11215  Sterimol/B2: 4.18984  Sterimol/B3: 4.39518
  Sterimol/B4: 9.43287  Sterimol/L: 17.3746 
 
 Surface and Volume Properties
  Accessible surface: 727.476  Positive charged surface: 535.569  Negative charged surface: 191.908  Volume: 407.375
  Hydrophobic surface: 637.663  Hydrophilic surface: 89.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.