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PUBCHEM-ZINC00534390

 MMsINC code: MMs02700376
Type: Neutral
Formula: C19H25N5O
SMILES:   O(CC)c1cc2c3ncnc(N(C)C4CCN(CC4)C)c3[nH]c2cc1
InChI:   InChI=1/C19H25N5O/c1-4-25-14-5-6-16-15(11-14)17-18(22-16)19(21-12-20-17)24(3)13-7-9-23(2)10-8-13/h5-6,11-13,22H,4,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -3.45965  SlogP: 3.0402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234896  Sterimol/B1: 2.97108  Sterimol/B2: 3.40467  Sterimol/B3: 4.4705
  Sterimol/B4: 4.86485  Sterimol/L: 20.5272 
 
 Surface and Volume Properties
  Accessible surface: 607.926  Positive charged surface: 477.718  Negative charged surface: 124.673  Volume: 338.5
  Hydrophobic surface: 500.084  Hydrophilic surface: 107.842
 
 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


MMs02700377
PUBCHEM-ZINC00534390