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ASINEX-ZINC00191007

 MMsINC code: MMs00088731
Type: Ionized
Formula: C21H33N2O2+
SMILES:   Oc1ccccc1C([NH2+]C1CCCCC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H32N2O2/c24-20-14-8-7-13-18(20)19(22-16-9-3-1-4-10-16)15-21(25)23-17-11-5-2-6-12-17/h7-8,13-14,16-17,19,22,24H,1-6,9-12,15H2,(H,23,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.7937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.507 g/mol  logS: -3.73581  SlogP: 3.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850255  Sterimol/B1: 2.48033  Sterimol/B2: 2.68666  Sterimol/B3: 5.74928
  Sterimol/B4: 9.54968  Sterimol/L: 16.3358 
 
 Surface and Volume Properties
  Accessible surface: 643.41  Positive charged surface: 507.642  Negative charged surface: 135.767  Volume: 366.625
  Hydrophobic surface: 569.994  Hydrophilic surface: 73.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00088730
ASINEX-ZINC00191007