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CHEMDIV-ZINC04785549

MMsINC code: MMs00953301

Type: Neutral
Formula: C26H36N2O2
SMILES:   O(C)c1ccc(cc1)CN(C(=O)C)CCC1(CC(N(CC1C)C)C)c1ccccc1
InChI:   InChI=1/C26H36N2O2/c1-20-18-27(4)21(2)17-26(20,24-9-7-6-8-10-24)15-16-28(22(3)29)19-23-11-13-25(30-5)14-12-23/h6-14,20-21H,15-19H2,1-5H3/t20-,21-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=224.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.24227  SlogP: 4.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245334  Sterimol/B1: 3.96196  Sterimol/B2: 4.86653  Sterimol/B3: 5.62461
  Sterimol/B4: 8.7984  Sterimol/L: 16.0787 
 
 Surface and Volume Properties
  Accessible surface: 662.589  Positive charged surface: 484.415  Negative charged surface: 178.174  Volume: 426.625
  Hydrophobic surface: 595.769  Hydrophilic surface: 66.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00953302
CHEMDIV-ZINC04785549