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OTAVA-ZINC03970574

 MMsINC code: MMs02582432
Type: Ionized
Formula: C23H27N2O2+
SMILES:   O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCCCC3)C2=O)cc1
InChI:   InChI=1/C23H26N2O2/c1-17-21(15-25-12-6-3-7-13-25)23(26)20-14-19(10-11-22(20)24-17)27-16-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.481 g/mol  logS: -4.66934  SlogP: 3.483  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478969  Sterimol/B1: 2.38341  Sterimol/B2: 3.54075  Sterimol/B3: 3.91725
  Sterimol/B4: 7.98984  Sterimol/L: 19.4931 
 
 Surface and Volume Properties
  Accessible surface: 662.417  Positive charged surface: 454.751  Negative charged surface: 207.666  Volume: 376.75
  Hydrophobic surface: 599.016  Hydrophilic surface: 63.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02582431
OTAVA-ZINC03970574