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PUBCHEM-ZINC00700252

 MMsINC code: MMs02730719
Type: Neutral
Formula: C20H24N4O2
SMILES:   O=C(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1ncc(nc1)C
InChI:   InChI=1/C20H24N4O2/c1-14-11-22-18(12-21-14)20(26)24-10-6-9-17(13-24)19(25)23-15(2)16-7-4-3-5-8-16/h3-5,7-8,11-12,15,17H,6,9-10,13H2,1-2H3,(H,23,25)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -1.95159  SlogP: 2.61012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041085  Sterimol/B1: 3.40827  Sterimol/B2: 3.80759  Sterimol/B3: 3.97182
  Sterimol/B4: 6.14289  Sterimol/L: 19.2624 
 
 Surface and Volume Properties
  Accessible surface: 633.138  Positive charged surface: 437.594  Negative charged surface: 195.544  Volume: 347.5
  Hydrophobic surface: 531.284  Hydrophilic surface: 101.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.