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ASINEX-ZINC01371134

 MMsINC code: MMs00250295
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(CCO)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C22H25N3O3/c1-15-10-18-12-19(21(27)24-20(18)11-16(15)2)14-25(8-9-26)22(28)23-13-17-6-4-3-5-7-17/h3-7,10-12,26H,8-9,13-14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.64578  SlogP: 3.10944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084724  Sterimol/B1: 2.59511  Sterimol/B2: 2.86887  Sterimol/B3: 5.04666
  Sterimol/B4: 7.84423  Sterimol/L: 18.3473 
 
 Surface and Volume Properties
  Accessible surface: 662.246  Positive charged surface: 440.447  Negative charged surface: 221.799  Volume: 372.625
  Hydrophobic surface: 537.822  Hydrophilic surface: 124.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.