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NCID-ZINC04536878

 MMsINC code: MMs02390482
Type: Neutral
Formula: C29H33N2O4+
SMILES:   O(C)c1cc2C3=[N+](CC(c4c3n3c(-c5cc(OC)c(OC)cc5CC3)c4)CC)CCc2c
c1OC
InChI:   InChI=1/C29H33N2O4/c1-6-17-16-30-9-7-19-12-25(33-3)27(35-5)15-22(19)28(30)29-21(17)13-23-20-14-26(34-4)24(32-2)11-18(20)8-10-31(23)29/h11-15,17H,6-10,16H2,1-5H3/q+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.593 g/mol  logS: -5.77753  SlogP: 4.92514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076263  Sterimol/B1: 2.30381  Sterimol/B2: 3.77769  Sterimol/B3: 4.39759
  Sterimol/B4: 12.4034  Sterimol/L: 17.2714 
 
 Surface and Volume Properties
  Accessible surface: 757.992  Positive charged surface: 617.411  Negative charged surface: 140.58  Volume: 464.125
  Hydrophobic surface: 686.939  Hydrophilic surface: 71.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.