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ASINEX-ZINC04965415

 MMsINC code: MMs00414454
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NCc1ccc(cc1)C)C1(NC(=O)Nc2ccc(cc2)C)CCCCC1
InChI:   InChI=1/C23H29N3O2/c1-17-6-10-19(11-7-17)16-24-21(27)23(14-4-3-5-15-23)26-22(28)25-20-12-8-18(2)9-13-20/h6-13H,3-5,14-16H2,1-2H3,(H,24,27)(H2,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.78764  SlogP: 4.71064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13239  Sterimol/B1: 2.83166  Sterimol/B2: 5.13814  Sterimol/B3: 5.99579
  Sterimol/B4: 8.75117  Sterimol/L: 14.8476 
 
 Surface and Volume Properties
  Accessible surface: 693.572  Positive charged surface: 452.46  Negative charged surface: 241.111  Volume: 388.375
  Hydrophobic surface: 628.897  Hydrophilic surface: 64.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.