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CHEMBRIDGE-ZINC03683993

 MMsINC code: MMs00754510
Type: Ionized
Formula: C25H36FN2O+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C25H35FN2O/c1-24(2,3)19-15-18(16-20(23(19)29)25(4,5)6)17-27-11-13-28(14-12-27)22-10-8-7-9-21(22)26/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.574 g/mol  logS: -6.44782  SlogP: 4.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991739  Sterimol/B1: 2.47948  Sterimol/B2: 3.56203  Sterimol/B3: 4.73073
  Sterimol/B4: 9.95541  Sterimol/L: 17.8511 
 
 Surface and Volume Properties
  Accessible surface: 704.749  Positive charged surface: 512.569  Negative charged surface: 192.18  Volume: 430.5
  Hydrophobic surface: 576.883  Hydrophilic surface: 127.866
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00754509
CHEMBRIDGE-ZINC03683993