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ASINEX-ZINC04908686

 MMsINC code: MMs00402626
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)Nc1cc(cc(c1)C)C)Cc1ccccc1
InChI:   InChI=1/C23H29N3O2/c1-17-12-18(2)14-21(13-17)25-23(28)16-26-10-8-20(9-11-26)24-22(27)15-19-6-4-3-5-7-19/h3-7,12-14,20H,8-11,15-16H2,1-2H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.98702  SlogP: 3.06521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623564  Sterimol/B1: 2.19133  Sterimol/B2: 4.30543  Sterimol/B3: 6.65942
  Sterimol/B4: 6.686  Sterimol/L: 20.9954 
 
 Surface and Volume Properties
  Accessible surface: 716.079  Positive charged surface: 500.231  Negative charged surface: 215.849  Volume: 389.625
  Hydrophobic surface: 644.659  Hydrophilic surface: 71.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00402627
ASINEX-ZINC04908686