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PUBCHEM-ZINC05096935

 MMsINC code: MMs03199758
Type: Neutral
Formula: C18H24N4O2
SMILES:   o1nc(nc1-c1ccccc1C)CC(=O)NCCN1CCCCC1
InChI:   InChI=1/C18H24N4O2/c1-14-7-3-4-8-15(14)18-20-16(21-24-18)13-17(23)19-9-12-22-10-5-2-6-11-22/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -4.51729  SlogP: 2.18959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567854  Sterimol/B1: 2.11  Sterimol/B2: 3.89286  Sterimol/B3: 4.51331
  Sterimol/B4: 6.63613  Sterimol/L: 19.6041 
 
 Surface and Volume Properties
  Accessible surface: 624.097  Positive charged surface: 440.964  Negative charged surface: 183.134  Volume: 324.875
  Hydrophobic surface: 526.598  Hydrophilic surface: 97.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03199759
PUBCHEM-ZINC05096935