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IBS-ZINC02292034

 MMsINC code: MMs01825287
Type: Tautomer
Formula: C19H40N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CC[NH2+]C(CC\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C19H37N3/c1-17(2)7-5-8-18(3)9-6-10-19(4)21-13-16-22-14-11-20-12-15-22/h7,9,19-21H,5-6,8,10-16H2,1-4H3/p+3/b18-9-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.55 g/mol  logS: -3.14667  SlogP: -0.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713421  Sterimol/B1: 2.45963  Sterimol/B2: 2.65314  Sterimol/B3: 4.57619
  Sterimol/B4: 11.4755  Sterimol/L: 16.2171 
 
 Surface and Volume Properties
  Accessible surface: 678.555  Positive charged surface: 561.401  Negative charged surface: 117.154  Volume: 376.875
  Hydrophobic surface: 543.362  Hydrophilic surface: 135.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs01825286
IBS-ZINC02292034