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NCID-ZINC05120971

 MMsINC code: MMs02443187
Type: Neutral
Formula: C27H21N2+
SMILES:   [n+]12C3CC(n4c5c(c6c4cccc6)cccc5)C(c4c3cccc4)c1cccc2
InChI:   InChI=1/C27H21N2/c1-2-12-21-20(11-1)25-17-26(27(21)24-15-7-8-16-28(24)25)29-22-13-5-3-9-18(22)19-10-4-6-14-23(19)29/h1-16,25-27H,17H2/q+1/t25-,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.479 g/mol  logS: -6.12471  SlogP: 5.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275883  Sterimol/B1: 2.7626  Sterimol/B2: 3.30846  Sterimol/B3: 6.57588
  Sterimol/B4: 9.11857  Sterimol/L: 14.5496 
 
 Surface and Volume Properties
  Accessible surface: 591.41  Positive charged surface: 338.516  Negative charged surface: 245.01  Volume: 369.25
  Hydrophobic surface: 576.649  Hydrophilic surface: 14.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.