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CHEMDIV-ZINC02292035

 MMsINC code: MMs00873161
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.093 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: 0.0543998  Sterimol/B1: 1.98835  Sterimol/B2: 3.47122  Sterimol/B3: 5.8867
  Sterimol/B4: 6.38214  Sterimol/L: 21.6084 
 
 Surface and Volume Properties
  Accessible surface: 705.374  Positive charged surface: 585.321  Negative charged surface: 120.052  Volume: 376.625
  Hydrophobic surface: 562.472  Hydrophilic surface: 142.902
 
 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:


MMs00873160
CHEMDIV-ZINC02292035