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IFLAB-ZINC04315317

 MMsINC code: MMs02039422
Type: Ionized
Formula: C22H27N4O+
SMILES:   O=C(NCc1ccc(cc1)C)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-16-8-10-17(11-9-16)13-23-21(27)15-26-12-4-5-18(14-26)22-24-19-6-2-3-7-20(19)25-22/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,23,27)(H,24,25)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.38626  SlogP: 2.21642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035994  Sterimol/B1: 2.56554  Sterimol/B2: 3.42919  Sterimol/B3: 4.7263
  Sterimol/B4: 6.74388  Sterimol/L: 22.3493 
 
 Surface and Volume Properties
  Accessible surface: 687.365  Positive charged surface: 469.945  Negative charged surface: 217.42  Volume: 376.75
  Hydrophobic surface: 587.136  Hydrophilic surface: 100.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02039421
IFLAB-ZINC04315317