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PUBCHEM-ZINC06871535

 MMsINC code: MMs03885006
Type: Ionized
Formula: C26H30N3O+
SMILES:   O(C)c1ccc(cc1)C[NH2+]CC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H29N3O/c1-29(2)21-12-10-20(11-13-21)24(25-18-28-26-7-5-4-6-23(25)26)17-27-16-19-8-14-22(30-3)15-9-19/h4-15,18,24,27-28H,16-17H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.546 g/mol  logS: -4.84051  SlogP: 4.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802843  Sterimol/B1: 2.80948  Sterimol/B2: 4.50566  Sterimol/B3: 5.55002
  Sterimol/B4: 7.3259  Sterimol/L: 20.9868 
 
 Surface and Volume Properties
  Accessible surface: 744.315  Positive charged surface: 543.28  Negative charged surface: 199.249  Volume: 425.5
  Hydrophobic surface: 679.847  Hydrophilic surface: 64.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03885005
PUBCHEM-ZINC06871535