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ASINEX-ZINC05045689

 MMsINC code: MMs00440355
Type: Ionized
Formula: C21H33N2O3+
SMILES:   O(CC)c1cc(ccc1O)C[NH+]1CCC(CC1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C21H32N2O3/c1-3-26-20-13-17(6-7-19(20)24)15-22-11-8-18(9-12-22)21(25)23-10-4-5-16(2)14-23/h6-7,13,16,18,24H,3-5,8-12,14-15H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -2.57894  SlogP: 2.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655552  Sterimol/B1: 2.36488  Sterimol/B2: 3.5826  Sterimol/B3: 4.14343
  Sterimol/B4: 8.42196  Sterimol/L: 18.3945 
 
 Surface and Volume Properties
  Accessible surface: 669.908  Positive charged surface: 525.138  Negative charged surface: 144.77  Volume: 381.125
  Hydrophobic surface: 540.357  Hydrophilic surface: 129.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00440354
ASINEX-ZINC05045689