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PUBCHEM-ZINC02548439

 MMsINC code: MMs02899244
Type: Neutral
Formula: C17H26N4O
SMILES:   O(CCCNc1nc(nc2c1cccc2)CCN(C)C)CC
InChI:   InChI=1/C17H26N4O/c1-4-22-13-7-11-18-17-14-8-5-6-9-15(14)19-16(20-17)10-12-21(2)3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.422 g/mol  logS: -2.6785  SlogP: 2.57237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361463  Sterimol/B1: 3.23101  Sterimol/B2: 3.25036  Sterimol/B3: 5.03806
  Sterimol/B4: 8.64452  Sterimol/L: 17.3111 
 
 Surface and Volume Properties
  Accessible surface: 639.182  Positive charged surface: 508.249  Negative charged surface: 125.089  Volume: 318.25
  Hydrophobic surface: 561.121  Hydrophilic surface: 78.061
 
 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


MMs02899245
PUBCHEM-ZINC02548439