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PUBCHEM-ZINC01281045

 MMsINC code: MMs02792945
Type: Ionized
Formula: C27H30N3+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1c2c([nH]c1C)cccc2)c1ccncc1
InChI:   InChI=1/C27H29N3/c1-20-26(24-9-5-6-10-25(24)29-20)27(23-11-15-28-16-12-23)30-17-13-22(14-18-30)19-21-7-3-2-4-8-21/h2-12,15-16,22,27,29H,13-14,17-19H2,1H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.558 g/mol  logS: -5.11652  SlogP: 4.59379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157806  Sterimol/B1: 2.39645  Sterimol/B2: 5.93317  Sterimol/B3: 6.44707
  Sterimol/B4: 7.25542  Sterimol/L: 15.8912 
 
 Surface and Volume Properties
  Accessible surface: 689.268  Positive charged surface: 469.393  Negative charged surface: 218.473  Volume: 422.625
  Hydrophobic surface: 637.4  Hydrophilic surface: 51.868
 
 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: 0
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Parent related molecule:


MMs02792944
PUBCHEM-ZINC01281045