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PUBCHEM-ZINC06904501

 MMsINC code: MMs03895225
Type: Neutral
Formula: C17H31N5O2
SMILES:   O=C(NC1NC(NC(=O)C2NCCCC2)CCC1)C1NCCCC1
InChI:   InChI=1/C17H31N5O2/c23-16(12-6-1-3-10-18-12)21-14-8-5-9-15(20-14)22-17(24)13-7-2-4-11-19-13/h12-15,18-20H,1-11H2,(H,21,23)(H,22,24)/t12-,13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=0.640591 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: 0.0454679  Sterimol/B1: 2.70182  Sterimol/B2: 4.10459  Sterimol/B3: 4.37998
  Sterimol/B4: 7.17959  Sterimol/L: 17.7961 
 
 Surface and Volume Properties
  Accessible surface: 631.112  Positive charged surface: 505.224  Negative charged surface: 125.888  Volume: 337
  Hydrophobic surface: 492.136  Hydrophilic surface: 138.976
 
 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


MMs03895226
PUBCHEM-ZINC06904501