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CHEMDIV-ZINC00218624

 MMsINC code: MMs00842639
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C21H30N2O2/c1-16(17-10-6-5-7-11-17)23-19(24)14-15-21(23,2)20(25)22-18-12-8-3-4-9-13-18/h5-7,10-11,16,18H,3-4,8-9,12-15H2,1-2H3,(H,22,25)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.4709  SlogP: 4.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201417  Sterimol/B1: 2.58091  Sterimol/B2: 2.71781  Sterimol/B3: 5.69554
  Sterimol/B4: 6.87804  Sterimol/L: 13.5913 
 
 Surface and Volume Properties
  Accessible surface: 538.05  Positive charged surface: 370.996  Negative charged surface: 167.054  Volume: 353.375
  Hydrophobic surface: 465.125  Hydrophilic surface: 72.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.