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IFLAB-ZINC04315300

 MMsINC code: MMs02039400
Type: Ionized
Formula: C22H27N4O+
SMILES:   O=C(Nc1ccc(cc1)CC)C[NH+]1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H26N4O/c1-2-16-9-11-18(12-10-16)23-21(27)15-26-13-5-6-17(14-26)22-24-19-7-3-4-8-20(19)25-22/h3-4,7-12,17H,2,5-6,13-15H2,1H3,(H,23,27)(H,24,25)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -4.95744  SlogP: 2.52627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04218  Sterimol/B1: 2.42766  Sterimol/B2: 3.40417  Sterimol/B3: 5.21514
  Sterimol/B4: 6.14174  Sterimol/L: 22.545 
 
 Surface and Volume Properties
  Accessible surface: 691.384  Positive charged surface: 469.702  Negative charged surface: 221.682  Volume: 375.25
  Hydrophobic surface: 578.278  Hydrophilic surface: 113.106
 
 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:


MMs02039399
IFLAB-ZINC04315300