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NCID-ZINC05758932

 MMsINC code: MMs02495086
Type: Tautomer
Formula: C14H32N3+3
SMILES:   [NH+]12CC(CC1CCCC2)C([NH2+]CC[NH+](C)C)C
InChI:   InChI=1/C14H29N3/c1-12(15-7-9-16(2)3)13-10-14-6-4-5-8-17(14)11-13/h12-15H,4-11H2,1-3H3/p+3/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.431 g/mol  logS: -0.58839  SlogP: -2.4599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057797  Sterimol/B1: 2.0316  Sterimol/B2: 2.5621  Sterimol/B3: 4.99189
  Sterimol/B4: 5.08025  Sterimol/L: 16.9665 
 
 Surface and Volume Properties
  Accessible surface: 533.623  Positive charged surface: 493.009  Negative charged surface: 40.614  Volume: 287.125
  Hydrophobic surface: 421.572  Hydrophilic surface: 112.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 3
 
 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:


MMs02495085
NCID-ZINC05758932