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ASINEX-ZINC04886254

 MMsINC code: MMs00394290
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O(CC)c1ccc(cc1)C(=O)NC1CC2[NH+](C(C1)CC2)Cc1ccc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-3-29-23-12-6-18(7-13-23)24(27)25-19-14-20-8-9-21(15-19)26(20)16-17-4-10-22(28-2)11-5-17/h4-7,10-13,19-21H,3,8-9,14-16H2,1-2H3,(H,25,27)/p+1/t19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.70514  SlogP: 2.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503947  Sterimol/B1: 2.446  Sterimol/B2: 3.58558  Sterimol/B3: 4.27709
  Sterimol/B4: 7.04602  Sterimol/L: 22.3919 
 
 Surface and Volume Properties
  Accessible surface: 703.551  Positive charged surface: 503.769  Negative charged surface: 199.782  Volume: 407.625
  Hydrophobic surface: 623.408  Hydrophilic surface: 80.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00394289
ASINEX-ZINC04886254