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PUBCHEM-ZINC06904519

 MMsINC code: MMs03895254
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)=63.3363 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: 0.0594242  Sterimol/B1: 2.79587  Sterimol/B2: 2.82962  Sterimol/B3: 4.73391
  Sterimol/B4: 7.28573  Sterimol/L: 17.9089 
 
 Surface and Volume Properties
  Accessible surface: 620.707  Positive charged surface: 469.127  Negative charged surface: 151.58  Volume: 333.875
  Hydrophobic surface: 501.358  Hydrophilic surface: 119.349
 
 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


MMs03895255
PUBCHEM-ZINC06904519