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NCID-ZINC01591270

 MMsINC code: MMs02245991
Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC(=O)N)c1ccc(cc1)C(C(CC)c1ccc(O)cc1)CC
InChI:   InChI=1/C20H25NO3/c1-3-18(14-5-9-16(22)10-6-14)19(4-2)15-7-11-17(12-8-15)24-13-20(21)23/h5-12,18-19,22H,3-4,13H2,1-2H3,(H2,21,23)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -5.90405  SlogP: 3.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943058  Sterimol/B1: 2.21819  Sterimol/B2: 3.61756  Sterimol/B3: 4.5192
  Sterimol/B4: 8.34035  Sterimol/L: 18.8975 
 
 Surface and Volume Properties
  Accessible surface: 609.742  Positive charged surface: 407.433  Negative charged surface: 202.309  Volume: 334.25
  Hydrophobic surface: 394.824  Hydrophilic surface: 214.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.