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PUBCHEM-ZINC06904539

 MMsINC code: MMs03895289
Type: Ionized
Formula: C17H30N5O2-
SMILES:   O=C(NC1[N-]CCCC1)C1NC(CCC1)C(=O)NC1NCCCC1
InChI:   InChI=1/C17H30N5O2/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)/q-1/t12-,13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.46 g/mol  logS: -1.2848  SlogP: 0.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633982  Sterimol/B1: 2.45248  Sterimol/B2: 2.8503  Sterimol/B3: 5.21607
  Sterimol/B4: 5.96923  Sterimol/L: 19.2578 
 
 Surface and Volume Properties
  Accessible surface: 626.341  Positive charged surface: 494.864  Negative charged surface: 131.476  Volume: 338.875
  Hydrophobic surface: 492.178  Hydrophilic surface: 134.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03895288
PUBCHEM-ZINC06904539