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ASINEX-ZINC04696748

 MMsINC code: MMs00360484
Type: Ionized
Formula: C23H32NO4+
SMILES:   O(C)c1cc(ccc1OC)C1(CCCC1)C[NH2+]CC(O)COc1ccccc1
InChI:   InChI=1/C23H31NO4/c1-26-21-11-10-18(14-22(21)27-2)23(12-6-7-13-23)17-24-15-19(25)16-28-20-8-4-3-5-9-20/h3-5,8-11,14,19,24-25H,6-7,12-13,15-17H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.512 g/mol  logS: -4.23734  SlogP: 2.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102352  Sterimol/B1: 2.38337  Sterimol/B2: 2.49518  Sterimol/B3: 6.50342
  Sterimol/B4: 9.78617  Sterimol/L: 18.6005 
 
 Surface and Volume Properties
  Accessible surface: 714.337  Positive charged surface: 552.005  Negative charged surface: 162.331  Volume: 402
  Hydrophobic surface: 654.943  Hydrophilic surface: 59.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00360483
ASINEX-ZINC04696748