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COMGENEX-ZINC00747411

 MMsINC code: MMs01127273
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(NCC(C)C)c1cc(NC(=O)Nc2ccccc2C)ccc1N1CCCC1
InChI:   InChI=1/C23H30N4O2/c1-16(2)15-24-22(28)19-14-18(10-11-21(19)27-12-6-7-13-27)25-23(29)26-20-9-5-4-8-17(20)3/h4-5,8-11,14,16H,6-7,12-13,15H2,1-3H3,(H,24,28)(H2,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.76919  SlogP: 4.62502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443277  Sterimol/B1: 2.31743  Sterimol/B2: 3.15167  Sterimol/B3: 3.60106
  Sterimol/B4: 11.1421  Sterimol/L: 17.6581 
 
 Surface and Volume Properties
  Accessible surface: 700.081  Positive charged surface: 492.888  Negative charged surface: 207.193  Volume: 400
  Hydrophobic surface: 574.281  Hydrophilic surface: 125.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.