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CHEMDIV-ZINC06874426

 MMsINC code: MMs01050440
Type: Neutral
Formula: C22H30N2O2
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C22H30N2O2/c1-16(2)14-20(21(25)23-13-12-17-8-4-3-5-9-17)24-15-18-10-6-7-11-19(18)22(24)26/h6-8,10-11,16,20H,3-5,9,12-15H2,1-2H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -5.24676  SlogP: 4.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796056  Sterimol/B1: 2.14482  Sterimol/B2: 2.44833  Sterimol/B3: 5.14012
  Sterimol/B4: 9.18663  Sterimol/L: 18.3268 
 
 Surface and Volume Properties
  Accessible surface: 669.338  Positive charged surface: 463.876  Negative charged surface: 205.461  Volume: 370.875
  Hydrophobic surface: 559.061  Hydrophilic surface: 110.277
 
 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.