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ASINEX-ZINC04093231

 MMsINC code: MMs00302856
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C(N(CC(=O)NC1CCCCC1)c1cc(ccc1)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C24H30N4O3/c1-18-8-7-11-20(16-18)28(17-23(30)26-19-9-3-2-4-10-19)24(31)14-13-22(29)27-21-12-5-6-15-25-21/h5-8,11-12,15-16,19H,2-4,9-10,13-14,17H2,1H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.412  SlogP: 3.59082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819279  Sterimol/B1: 2.10159  Sterimol/B2: 3.22407  Sterimol/B3: 6.66257
  Sterimol/B4: 8.78004  Sterimol/L: 20.8102 
 
 Surface and Volume Properties
  Accessible surface: 764.962  Positive charged surface: 542.594  Negative charged surface: 222.368  Volume: 421.875
  Hydrophobic surface: 643.444  Hydrophilic surface: 121.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.