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CHEMBRIDGE-ZINC04247823

 MMsINC code: MMs00766540
Type: Ionized
Formula: C25H31N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ccc(cc1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-19-7-10-25(20(2)15-19)27-13-11-26(12-14-27)17-23(28)18-29-24-9-8-21-5-3-4-6-22(21)16-24/h3-10,15-16,23,28H,11-14,17-18H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -5.48908  SlogP: 2.60144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034443  Sterimol/B1: 3.69784  Sterimol/B2: 3.75045  Sterimol/B3: 4.23044
  Sterimol/B4: 4.67174  Sterimol/L: 24.0534 
 
 Surface and Volume Properties
  Accessible surface: 721.191  Positive charged surface: 489.116  Negative charged surface: 221.169  Volume: 415
  Hydrophobic surface: 659.089  Hydrophilic surface: 62.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00766539
CHEMBRIDGE-ZINC04247823