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NCID-ZINC05389909

 MMsINC code: MMs02458090
Type: Neutral
Formula: C31H37N2O+
SMILES:   O(\C(=C\C=C\C1=[N+](c2c(cccc2)C1(C)C)C)\C=C\C=C/1\N(c2c(cccc
2)C\1(C)C)C)CC
InChI:   InChI=1/C31H37N2O/c1-8-34-23(15-13-21-28-30(2,3)24-17-9-11-19-26(24)32(28)6)16-14-22-29-31(4,5)25-18-10-12-20-27(25)33(29)7/h9-22H,8H2,1-7H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.65 g/mol  logS: -7.10916  SlogP: 7.0369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276316  Sterimol/B1: 1.97633  Sterimol/B2: 2.55831  Sterimol/B3: 5.02424
  Sterimol/B4: 7.56309  Sterimol/L: 23.5176 
 
 Surface and Volume Properties
  Accessible surface: 789.05  Positive charged surface: 524.404  Negative charged surface: 264.645  Volume: 490
  Hydrophobic surface: 704.053  Hydrophilic surface: 84.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.