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PUBCHEM-ZINC05975155

 MMsINC code: MMs03470831
Type: Neutral
Formula: C17H24N4O3
SMILES:   O1C(CO)C(O)CC1n1c2nccc(NC3CCCCC3)c2nc1
InChI:   InChI=1/C17H24N4O3/c22-9-14-13(23)8-15(24-14)21-10-19-16-12(6-7-18-17(16)21)20-11-4-2-1-3-5-11/h6-7,10-11,13-15,22-23H,1-5,8-9H2,(H,18,20)/t13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -2.91401  SlogP: 1.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502708  Sterimol/B1: 3.30216  Sterimol/B2: 3.38038  Sterimol/B3: 3.96218
  Sterimol/B4: 5.52468  Sterimol/L: 18.1001 
 
 Surface and Volume Properties
  Accessible surface: 593.547  Positive charged surface: 476.415  Negative charged surface: 117.132  Volume: 318.375
  Hydrophobic surface: 436.169  Hydrophilic surface: 157.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.