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CHEMBRIDGE-ZINC02290435

MMsINC code: MMs00706290

Type: Neutral
Formula: C27H32N3+
SMILES:   [NH+]1(CCN(CC1)c1cccc(C)c1C)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H31N3/c1-4-30-26-10-6-5-9-23(26)24-18-22(12-13-27(24)30)19-28-14-16-29(17-15-28)25-11-7-8-20(2)21(25)3/h5-13,18H,4,14-17,19H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.574 g/mol  logS: -6.09472  SlogP: 4.86914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785602  Sterimol/B1: 2.31548  Sterimol/B2: 2.39957  Sterimol/B3: 6.10589
  Sterimol/B4: 8.38779  Sterimol/L: 19.2655 
 
 Surface and Volume Properties
  Accessible surface: 713.866  Positive charged surface: 476.776  Negative charged surface: 226.039  Volume: 432.625
  Hydrophobic surface: 663.556  Hydrophilic surface: 50.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0

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Ions/Tautomers related molecules


MMs00706291
CHEMBRIDGE-ZINC02290435