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CHEMDIV-ZINC00201520

MMsINC code: MMs00838590

Type: Neutral
Formula: C17H20N2O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C17H20N2O3/c1-11-5-4-8-19(10-11)15(20)9-13-12-6-2-3-7-14(12)18-16(13)17(21)22/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H,21,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -2.85463  SlogP: 2.66707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113678  Sterimol/B1: 2.48775  Sterimol/B2: 4.52164  Sterimol/B3: 5.94313
  Sterimol/B4: 6.66811  Sterimol/L: 14.9877 
 
 Surface and Volume Properties
  Accessible surface: 531.465  Positive charged surface: 357.817  Negative charged surface: 171.02  Volume: 288.5
  Hydrophobic surface: 380.214  Hydrophilic surface: 151.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00838591
CHEMDIV-ZINC00201520