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CHEMBLOCK-ZINC04594138

 MMsINC code: MMs00560402
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)=115.785 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: 0.401964  Sterimol/B1: 2.27503  Sterimol/B2: 3.3449  Sterimol/B3: 6.23984
  Sterimol/B4: 8.93827  Sterimol/L: 13.0995 
 
 Surface and Volume Properties
  Accessible surface: 563.057  Positive charged surface: 394.976  Negative charged surface: 168.08  Volume: 340.75
  Hydrophobic surface: 466.828  Hydrophilic surface: 96.229
 
 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


MMs00560403
CHEMBLOCK-ZINC04594138