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ENAMINE-ZINC03404709

 MMsINC code: MMs01421966
Type: Neutral
Formula: C25H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C25H27N3O3/c29-25(18-6-7-22-20(14-18)19-3-1-2-4-21(19)26-22)28-11-9-27(10-12-28)15-17-5-8-23-24(13-17)31-16-30-23/h5-8,13-14,26H,1-4,9-12,15-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -4.54907  SlogP: 2.58264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897  Sterimol/B1: 2.76553  Sterimol/B2: 5.84172  Sterimol/B3: 6.1129
  Sterimol/B4: 6.19771  Sterimol/L: 17.7647 
 
 Surface and Volume Properties
  Accessible surface: 716.397  Positive charged surface: 534.164  Negative charged surface: 177.09  Volume: 406.375
  Hydrophobic surface: 582.18  Hydrophilic surface: 134.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01421967
ENAMINE-ZINC03404709