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ENAMINE-ZINC06831093

 MMsINC code: MMs01700931
Type: Neutral
Formula: C26H27N3O
SMILES:   O(C)c1ccc(cc1)C1NCC(c2c1[nH]c1c2cccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H27N3O/c1-29(2)19-12-8-17(9-13-19)22-16-27-25(18-10-14-20(30-3)15-11-18)26-24(22)21-6-4-5-7-23(21)28-26/h4-15,22,25,27-28H,16H2,1-3H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -5.14022  SlogP: 5.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841112  Sterimol/B1: 3.09312  Sterimol/B2: 3.86597  Sterimol/B3: 5.22928
  Sterimol/B4: 7.65591  Sterimol/L: 20.1621 
 
 Surface and Volume Properties
  Accessible surface: 686.734  Positive charged surface: 500.179  Negative charged surface: 183.427  Volume: 404.25
  Hydrophobic surface: 640.399  Hydrophilic surface: 46.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01700932
ENAMINE-ZINC06831093