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ENAMINE-ZINC06510675

 MMsINC code: MMs01667210
Type: Neutral
Formula: C25H24NO3+
SMILES:   O1c2c(c3c(cc2)cccc3)C(=CC1=O)C[NH+](Cc1ccc(OCC=C)cc1)C
InChI:   InChI=1/C25H23NO3/c1-3-14-28-21-11-8-18(9-12-21)16-26(2)17-20-15-24(27)29-23-13-10-19-6-4-5-7-22(19)25(20)23/h3-13,15H,1,14,16-17H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.471 g/mol  logS: -6.84648  SlogP: 3.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106304  Sterimol/B1: 2.86836  Sterimol/B2: 3.19896  Sterimol/B3: 5.69163
  Sterimol/B4: 8.34081  Sterimol/L: 19.0813 
 
 Surface and Volume Properties
  Accessible surface: 663.53  Positive charged surface: 401.769  Negative charged surface: 253.493  Volume: 394.625
  Hydrophobic surface: 506.061  Hydrophilic surface: 157.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01667211
ENAMINE-ZINC06510675