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NCID-ZINC01664567

 MMsINC code: MMs02300795
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C1N=C(NC2CCCCC2)C2(N1c1ccccc1)CCNCC2
InChI:   InChI=1/C19H26N4O/c24-18-22-17(21-15-7-3-1-4-8-15)19(11-13-20-14-12-19)23(18)16-9-5-2-6-10-16/h2,5-6,9-10,15,20H,1,3-4,7-8,11-14H2,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=445.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.74358  SlogP: 3.0696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748053  Sterimol/B1: 3.54897  Sterimol/B2: 3.6266  Sterimol/B3: 3.96121
  Sterimol/B4: 5.62246  Sterimol/L: 16.6861 
 
 Surface and Volume Properties
  Accessible surface: 550.332  Positive charged surface: 398.917  Negative charged surface: 151.415  Volume: 318.625
  Hydrophobic surface: 468.776  Hydrophilic surface: 81.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.