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CHEMDIV-ZINC00218786

 MMsINC code: MMs00842687
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(Cc2ccccc2)C(CC1)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C21H30N2O2/c1-21(20(25)22-18-12-8-3-2-4-9-13-18)15-14-19(24)23(21)16-17-10-6-5-7-11-17/h5-7,10-11,18H,2-4,8-9,12-16H2,1H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.65891  SlogP: 4.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216484  Sterimol/B1: 2.17061  Sterimol/B2: 2.95819  Sterimol/B3: 6.15239
  Sterimol/B4: 8.55307  Sterimol/L: 12.7628 
 
 Surface and Volume Properties
  Accessible surface: 569.295  Positive charged surface: 394.557  Negative charged surface: 174.737  Volume: 353.375
  Hydrophobic surface: 507.821  Hydrophilic surface: 61.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.