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CHEMDIV-ZINC04892649

 MMsINC code: MMs00961708
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C21H30N2O3/c1-15-8-10-17(11-9-15)22-20(25)21(2)13-12-19(24)23(21)14-16-6-4-5-7-18(16)26-3/h4-7,15,17H,8-14H2,1-3H3,(H,22,25)/t15-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -4.19407  SlogP: 3.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135502  Sterimol/B1: 3.29992  Sterimol/B2: 4.18768  Sterimol/B3: 4.52651
  Sterimol/B4: 7.03423  Sterimol/L: 15.4646 
 
 Surface and Volume Properties
  Accessible surface: 593.477  Positive charged surface: 424.97  Negative charged surface: 168.507  Volume: 364.875
  Hydrophobic surface: 517.728  Hydrophilic surface: 75.749
 
 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.