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OTAVA-ZINC00646181

 MMsINC code: MMs02555947
Type: Neutral
Formula: C27H30N3+
SMILES:   [NH+]1(CCC(CC1)Cc1ccccc1)C(c1c2c([nH]c1C)cccc2)c1cccnc1
InChI:   InChI=1/C27H29N3/c1-20-26(24-11-5-6-12-25(24)29-20)27(23-10-7-15-28-19-23)30-16-13-22(14-17-30)18-21-8-3-2-4-9-21/h2-12,15,19,22,27,29H,13-14,16-18H2,1H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5794 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: 0.155004  Sterimol/B1: 2.34887  Sterimol/B2: 6.24  Sterimol/B3: 6.30625
  Sterimol/B4: 7.44486  Sterimol/L: 15.8815 
 
 Surface and Volume Properties
  Accessible surface: 699.948  Positive charged surface: 453.178  Negative charged surface: 244.847  Volume: 421.875
  Hydrophobic surface: 647.134  Hydrophilic surface: 52.814
 
 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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Ions/Tautomers related molecules


MMs02555948
OTAVA-ZINC00646181