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PUBCHEM-ZINC00218659

 MMsINC code: MMs02641387
Type: Neutral
Formula: C17H24N4O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCN(C)C)cccc2
InChI:   InChI=1/C17H24N4O2/c1-20(2)11-9-18-16(22)13-6-5-10-21(12-13)17-19-14-7-3-4-8-15(14)23-17/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,18,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.92336  SlogP: 1.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463285  Sterimol/B1: 2.52141  Sterimol/B2: 4.0538  Sterimol/B3: 4.31176
  Sterimol/B4: 8.17603  Sterimol/L: 17.1864 
 
 Surface and Volume Properties
  Accessible surface: 603.925  Positive charged surface: 468.254  Negative charged surface: 135.671  Volume: 315.25
  Hydrophobic surface: 518.568  Hydrophilic surface: 85.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02641388
PUBCHEM-ZINC00218659