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IBS-ZINC04712189

 MMsINC code: MMs01889277
Type: Tautomer
Formula: C16H29N4+3
SMILES:   [NH+]1(CC[NH+](CC1)C)C1CC[NH+](CC1)Cc1ncccc1
InChI:   InChI=1/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.436 g/mol  logS: -0.57494  SlogP: -2.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533842  Sterimol/B1: 3.15255  Sterimol/B2: 3.35129  Sterimol/B3: 3.89906
  Sterimol/B4: 5.16224  Sterimol/L: 17.2918 
 
 Surface and Volume Properties
  Accessible surface: 552.081  Positive charged surface: 484.164  Negative charged surface: 67.9163  Volume: 307.875
  Hydrophobic surface: 459.984  Hydrophilic surface: 92.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs01889276
IBS-ZINC04712189