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CHEMBLOCK-ZINC04594135

 MMsINC code: MMs00560399
Type: Neutral
Formula: C20H31NO2
SMILES:   O(C(=O)CC)C1(CC(CN(C)C1C)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C20H31NO2/c1-7-18(22)23-20(16-11-9-8-10-12-16)13-17(19(3,4)5)14-21(6)15(20)2/h8-12,15,17H,7,13-14H2,1-6H3/t15-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.473 g/mol  logS: -4.50065  SlogP: 4.5329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.369986  Sterimol/B1: 2.29452  Sterimol/B2: 4.42963  Sterimol/B3: 5.29949
  Sterimol/B4: 8.81463  Sterimol/L: 12.859 
 
 Surface and Volume Properties
  Accessible surface: 560.421  Positive charged surface: 392.199  Negative charged surface: 168.222  Volume: 340.75
  Hydrophobic surface: 462.028  Hydrophilic surface: 98.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00560400
CHEMBLOCK-ZINC04594135