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PUBCHEM-ZINC05649972

 MMsINC code: MMs03336113
Type: Ionized
Formula: C24H38N3+3
SMILES:   [NH+]1(CC[NH+](CC1)Cc1ccccc1)C1CC[NH+](CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C24H35N3/c1-2-4-20(5-3-1)18-26-12-14-27(15-13-26)24-8-10-25(11-9-24)19-23-17-21-6-7-22(23)16-21/h1-7,21-24H,8-19H2/p+3/t21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.589 g/mol  logS: -3.10339  SlogP: -0.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457721  Sterimol/B1: 2.47195  Sterimol/B2: 3.27484  Sterimol/B3: 4.41663
  Sterimol/B4: 6.01901  Sterimol/L: 21.1487 
 
 Surface and Volume Properties
  Accessible surface: 688.441  Positive charged surface: 554.999  Negative charged surface: 133.442  Volume: 409.25
  Hydrophobic surface: 608.919  Hydrophilic surface: 79.522
 
 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:


MMs03336112
PUBCHEM-ZINC05649972