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CHEMDIV-ZINC06720681

 MMsINC code: MMs01000004
Type: Neutral
Formula: C23H26N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1ccc(cc1)CC)CC
InChI:   InChI=1/C23H26N2O3/c1-4-16-11-13-17(14-12-16)24(5-2)21(26)15-19-18-9-7-8-10-20(18)25(6-3)22(19)23(27)28/h7-14H,4-6,15H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.26014  SlogP: 4.78374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186182  Sterimol/B1: 2.24334  Sterimol/B2: 3.64501  Sterimol/B3: 6.67908
  Sterimol/B4: 7.15706  Sterimol/L: 16.6555 
 
 Surface and Volume Properties
  Accessible surface: 662.13  Positive charged surface: 423.321  Negative charged surface: 234.466  Volume: 382.5
  Hydrophobic surface: 512.088  Hydrophilic surface: 150.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01000005
CHEMDIV-ZINC06720681