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CHEMDIV-ZINC04961399

 MMsINC code: MMs00974436
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C(=O)c1ccccc1NC1CCCc2c1[nH]c1c2cc(cc1)C)CC
InChI:   InChI=1/C22H24N2O2/c1-3-26-22(25)16-7-4-5-9-18(16)23-20-10-6-8-15-17-13-14(2)11-12-19(17)24-21(15)20/h4-5,7,9,11-13,20,23-24H,3,6,8,10H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.16233  SlogP: 5.23799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860586  Sterimol/B1: 2.50353  Sterimol/B2: 2.9708  Sterimol/B3: 4.91972
  Sterimol/B4: 9.19945  Sterimol/L: 16.5692 
 
 Surface and Volume Properties
  Accessible surface: 637.996  Positive charged surface: 424.757  Negative charged surface: 208.312  Volume: 353
  Hydrophobic surface: 563.999  Hydrophilic surface: 73.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.