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COMGENEX-ZINC00749229

 MMsINC code: MMs01127492
Type: Neutral
Formula: C24H30N4O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)Nc2ccccc2C)ccc1N1CCCC1
InChI:   InChI=1/C24H30N4O3/c1-17-7-2-3-9-21(17)27-24(30)26-18-10-11-22(28-12-4-5-13-28)20(15-18)23(29)25-16-19-8-6-14-31-19/h2-3,7,9-11,15,19H,4-6,8,12-14,16H2,1H3,(H,25,29)(H2,26,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.73346  SlogP: 4.14802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447173  Sterimol/B1: 1.969  Sterimol/B2: 3.17272  Sterimol/B3: 3.57987
  Sterimol/B4: 12.3005  Sterimol/L: 17.6678 
 
 Surface and Volume Properties
  Accessible surface: 728.158  Positive charged surface: 529.555  Negative charged surface: 198.603  Volume: 419.125
  Hydrophobic surface: 629.058  Hydrophilic surface: 99.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.