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ASINEX-ZINC00753525

 MMsINC code: MMs00156802
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(CC(C)C)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-18(2)17-26-21-12-10-20(11-13-21)23(25)22(16-24-14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,18,22-23,25H,6-7,14-17H2,1-2H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.06684  SlogP: 3.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917217  Sterimol/B1: 3.14544  Sterimol/B2: 3.3451  Sterimol/B3: 5.81506
  Sterimol/B4: 7.34339  Sterimol/L: 18.9685 
 
 Surface and Volume Properties
  Accessible surface: 678.964  Positive charged surface: 506.068  Negative charged surface: 172.895  Volume: 385
  Hydrophobic surface: 583.857  Hydrophilic surface: 95.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00156801
ASINEX-ZINC00753525