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ENAMINE-ZINC06608463

 MMsINC code: MMs01685711
Type: Neutral
Formula: C25H26N3O3+
SMILES:   O(CC)c1ccccc1NC(=O)Cn1c2c([nH+]c1COc1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H25N3O3/c1-3-30-23-11-7-5-9-21(23)27-25(29)16-28-22-10-6-4-8-20(22)26-24(28)17-31-19-14-12-18(2)13-15-19/h4-15H,3,16-17H2,1-2H3,(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.17224  SlogP: 4.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115603  Sterimol/B1: 2.41656  Sterimol/B2: 5.70165  Sterimol/B3: 6.32885
  Sterimol/B4: 6.46575  Sterimol/L: 16.6819 
 
 Surface and Volume Properties
  Accessible surface: 666.992  Positive charged surface: 440.951  Negative charged surface: 226.041  Volume: 418.125
  Hydrophobic surface: 561.514  Hydrophilic surface: 105.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01685712
ENAMINE-ZINC06608463