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ASINEX-ZINC04552755

MMsINC code: MMs00351691

Type: Ionized
Formula: C19H31N2O2+
SMILES:   O(CC)c1ccccc1C[NH+]1CCC(CC1)C(=O)NCCCC
InChI:   InChI=1/C19H30N2O2/c1-3-5-12-20-19(22)16-10-13-21(14-11-16)15-17-8-6-7-9-18(17)23-4-2/h6-9,16H,3-5,10-15H2,1-2H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.469 g/mol  logS: -3.13516  SlogP: 2.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842855  Sterimol/B1: 3.81215  Sterimol/B2: 4.33359  Sterimol/B3: 4.71681
  Sterimol/B4: 6.54578  Sterimol/L: 18.1111 
 
 Surface and Volume Properties
  Accessible surface: 643.309  Positive charged surface: 493.65  Negative charged surface: 149.659  Volume: 347.75
  Hydrophobic surface: 540.852  Hydrophilic surface: 102.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00351690
ASINEX-ZINC04552755