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ENAMINE-ZINC02651876

 MMsINC code: MMs01275983
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)C1c2c([nH]c3c2cccc3)C2(NC1)c1c(N(C)C2=O)cccc1
InChI:   InChI=1/C26H23N3O2/c1-29-22-10-6-4-8-20(22)26(25(29)30)24-23(18-7-3-5-9-21(18)28-24)19(15-27-26)16-11-13-17(31-2)14-12-16/h3-14,19,27-28H,15H2,1-2H3/t19-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -5.45775  SlogP: 4.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182303  Sterimol/B1: 3.94208  Sterimol/B2: 4.53419  Sterimol/B3: 5.40666
  Sterimol/B4: 6.2497  Sterimol/L: 16.2307 
 
 Surface and Volume Properties
  Accessible surface: 650.955  Positive charged surface: 420.391  Negative charged surface: 226.759  Volume: 397.125
  Hydrophobic surface: 571.677  Hydrophilic surface: 79.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.