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MAYBRIDGE-ZINC00116766

 MMsINC code: MMs02134421
Type: Neutral
Formula: C15H20N4O2
SMILES:   O(C)c1cc2c(ncnc2N2CCN(CC2)C)cc1OC
InChI:   InChI=1/C15H20N4O2/c1-18-4-6-19(7-5-18)15-11-8-13(20-2)14(21-3)9-12(11)16-10-17-15/h8-10H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.52058  SlogP: 1.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683067  Sterimol/B1: 3.57777  Sterimol/B2: 3.57906  Sterimol/B3: 5.25736
  Sterimol/B4: 6.59874  Sterimol/L: 15.8628 
 
 Surface and Volume Properties
  Accessible surface: 528.594  Positive charged surface: 468.623  Negative charged surface: 55.9709  Volume: 282.75
  Hydrophobic surface: 438.075  Hydrophilic surface: 90.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02134422
MAYBRIDGE-ZINC00116766