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PUBCHEM-ZINC06904513

 MMsINC code: MMs03895243
Type: Neutral
Formula: C17H31N5O2
SMILES:   O=C(NC1NCCCC1)C1NC(CCC1)C(=O)NC1NCCCC1
InChI:   InChI=1/C17H31N5O2/c23-16(21-14-8-1-3-10-18-14)12-6-5-7-13(20-12)17(24)22-15-9-2-4-11-19-15/h12-15,18-20H,1-11H2,(H,21,23)(H,22,24)/t12-,13-,14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -1.26041  SlogP: -0.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636205  Sterimol/B1: 2.80882  Sterimol/B2: 2.88718  Sterimol/B3: 4.72436
  Sterimol/B4: 7.23621  Sterimol/L: 17.9155 
 
 Surface and Volume Properties
  Accessible surface: 623.276  Positive charged surface: 504.935  Negative charged surface: 118.341  Volume: 337.25
  Hydrophobic surface: 492.788  Hydrophilic surface: 130.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.