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PUBCHEM-ZINC03688861

 MMsINC code: MMs03042793
Type: Ionized
Formula: C29H29N2O+
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCC[NH3+])cc1
InChI:   InChI=1/C29H28N2O/c30-17-7-6-12-26-27-19-25(32-20-21-8-2-1-3-9-21)15-16-28(27)31-29(26)24-14-13-22-10-4-5-11-23(22)18-24/h1-5,8-11,13-16,18-19,31H,6-7,12,17,20,30H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.564 g/mol  logS: -7.87166  SlogP: 6.39807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686381  Sterimol/B1: 3.59333  Sterimol/B2: 4.92757  Sterimol/B3: 6.26659
  Sterimol/B4: 6.9683  Sterimol/L: 21.7642 
 
 Surface and Volume Properties
  Accessible surface: 795.867  Positive charged surface: 515.418  Negative charged surface: 264.708  Volume: 445.875
  Hydrophobic surface: 685.818  Hydrophilic surface: 110.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03042792
PUBCHEM-ZINC03688861