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IBS-ZINC00187833

 MMsINC code: MMs01731762
Type: Neutral
Formula: C21H22N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H22N2O2/c1-12(2)13-7-9-14(10-8-13)19-20-16(11-18(23-19)21(24)25)15-5-3-4-6-17(15)22-20/h3-10,12,18-19,22-23H,11H2,1-2H3,(H,24,25)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.02017  SlogP: 4.07507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117617  Sterimol/B1: 3.56766  Sterimol/B2: 3.88191  Sterimol/B3: 4.39086
  Sterimol/B4: 8.10327  Sterimol/L: 15.5415 
 
 Surface and Volume Properties
  Accessible surface: 590.912  Positive charged surface: 358.711  Negative charged surface: 226.418  Volume: 332.125
  Hydrophobic surface: 423.588  Hydrophilic surface: 167.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.