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ASINEX-ZINC04133375

 MMsINC code: MMs00309054
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CN(CCCO)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H31N3O3/c1-15-11-17-13-18(21(27)24-20(17)12-16(15)2)14-25(9-6-10-26)22(28)23-19-7-4-3-5-8-19/h11-13,19,26H,3-10,14H2,1-2H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.55079  SlogP: 3.36564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072259  Sterimol/B1: 3.42087  Sterimol/B2: 4.03368  Sterimol/B3: 4.43021
  Sterimol/B4: 9.22157  Sterimol/L: 16.9145 
 
 Surface and Volume Properties
  Accessible surface: 683.179  Positive charged surface: 492.218  Negative charged surface: 190.961  Volume: 384.875
  Hydrophobic surface: 548.408  Hydrophilic surface: 134.771
 
 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.