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NANOSIN-ZINC04747839

 MMsINC code: MMs02211330
Type: Neutral
Formula: C14H26N3+
SMILES:   [NH2+]=C(NCCC12CC3(CC(C1)CC(C2)C3)C)N
InChI:   InChI=1/C14H25N3/c1-13-5-10-4-11(6-13)8-14(7-10,9-13)2-3-17-12(15)16/h10-11H,2-9H2,1H3,(H4,15,16,17)/p+1/t10-,11+,13-,14+

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Potential Energy
Epot(MMFF94)=-28.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.383 g/mol  logS: -5.26175  SlogP: 0.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115399  Sterimol/B1: 2.1249  Sterimol/B2: 3.64577  Sterimol/B3: 3.65684
  Sterimol/B4: 6.28972  Sterimol/L: 14.4796 
 
 Surface and Volume Properties
  Accessible surface: 469.605  Positive charged surface: 400.381  Negative charged surface: 69.2243  Volume: 253.625
  Hydrophobic surface: 304.243  Hydrophilic surface: 165.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs02211331
NANOSIN-ZINC04747839