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CHEMDIV-ZINC03049328

 MMsINC code: MMs00908372
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc(ccc1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC1
InChI:   InChI=1/C22H24N2O3/c1-27-17-10-6-7-15(13-17)14-24-20(21(25)23-16-8-2-3-9-16)18-11-4-5-12-19(18)22(24)26/h4-7,10-13,16,20H,2-3,8-9,14H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.49419  SlogP: 3.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948981  Sterimol/B1: 2.79914  Sterimol/B2: 4.10822  Sterimol/B3: 4.70442
  Sterimol/B4: 9.05887  Sterimol/L: 17.1079 
 
 Surface and Volume Properties
  Accessible surface: 630.523  Positive charged surface: 414.202  Negative charged surface: 216.322  Volume: 359.5
  Hydrophobic surface: 554.537  Hydrophilic surface: 75.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.