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CHEMDIV-ZINC04892476

 MMsINC code: MMs00961699
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(CC)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H30N2O3/c1-3-26-18-12-8-7-9-16(18)15-23-19(24)13-14-21(23,2)20(25)22-17-10-5-4-6-11-17/h7-9,12,17H,3-6,10-11,13-15H2,1-2H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.00606  SlogP: 3.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383642  Sterimol/B1: 2.44499  Sterimol/B2: 2.5201  Sterimol/B3: 7.11784
  Sterimol/B4: 9.12759  Sterimol/L: 12.7095 
 
 Surface and Volume Properties
  Accessible surface: 566.111  Positive charged surface: 418.992  Negative charged surface: 147.119  Volume: 366.875
  Hydrophobic surface: 486.982  Hydrophilic surface: 79.129
 
 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.