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ACROSORGANICS-ZINC02167083

 MMsINC code: MMs00013054
Type: Neutral
Formula: C29H37N2O2+
SMILES:   o1c2c([n+](CCCCCC)c1\C=C\C=C\1/Oc3c(N/1CCCCCC)cccc3)cccc2
InChI:   InChI=1/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.627 g/mol  logS: -9.2135  SlogP: 7.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391129  Sterimol/B1: 2.16244  Sterimol/B2: 2.46593  Sterimol/B3: 4.30952
  Sterimol/B4: 12.8371  Sterimol/L: 18.3573 
 
 Surface and Volume Properties
  Accessible surface: 869.741  Positive charged surface: 607.923  Negative charged surface: 261.818  Volume: 477
  Hydrophobic surface: 787.508  Hydrophilic surface: 82.233
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.