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PUBCHEM-ZINC06904539

 MMsINC code: MMs03895288
Type: Neutral
Formula: C17H29N5O2-2
SMILES:   O=C(NC1[N-]CCCC1)C1[N-]C(CCC1)C(=O)NC1NCCCC1
InChI:   InChI=1/C17H29N5O2/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/h12-15,18H,1-11H2,(H,21,23)(H,22,24)/q-2/t12-,13-,14+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.452 g/mol  logS: -1.30919  SlogP: 1.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600237  Sterimol/B1: 2.35267  Sterimol/B2: 3.21338  Sterimol/B3: 5.21151
  Sterimol/B4: 6.94635  Sterimol/L: 18.0459 
 
 Surface and Volume Properties
  Accessible surface: 618.24  Positive charged surface: 462.672  Negative charged surface: 155.568  Volume: 332
  Hydrophobic surface: 493.621  Hydrophilic surface: 124.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs03895289
PUBCHEM-ZINC06904539