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KEYORGANICS-ZINC04072995

 MMsINC code: MMs02121052
Type: Neutral
Formula: C17H18N4O2
SMILES:   OC(=O)c1cnc2n(ncc2c1N(Cc1ccccc1)CC)C
InChI:   InChI=1/C17H18N4O2/c1-3-21(11-12-7-5-4-6-8-12)15-13-10-19-20(2)16(13)18-9-14(15)17(22)23/h4-10H,3,11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -3.53245  SlogP: 3.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160514  Sterimol/B1: 2.43087  Sterimol/B2: 4.62543  Sterimol/B3: 5.82886
  Sterimol/B4: 6.22643  Sterimol/L: 15.1713 
 
 Surface and Volume Properties
  Accessible surface: 533.448  Positive charged surface: 378.899  Negative charged surface: 153.17  Volume: 298.125
  Hydrophobic surface: 406.684  Hydrophilic surface: 126.764
 
 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


MMs02121053
KEYORGANICS-ZINC04072995