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IFLAB-ZINC04315045

 MMsINC code: MMs02039150
Type: Ionized
Formula: C23H27N4O+
SMILES:   O=C(N1CCCc2c1cccc2)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H26N4O/c28-22(27-13-5-7-17-6-1-4-10-21(17)27)16-26-14-11-18(12-15-26)23-24-19-8-2-3-9-20(19)25-23/h1-4,6,8-10,18H,5,7,11-16H2,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.496 g/mol  logS: -4.24795  SlogP: 2.30457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030868  Sterimol/B1: 2.6913  Sterimol/B2: 3.23283  Sterimol/B3: 3.48203
  Sterimol/B4: 7.43978  Sterimol/L: 20.5613 
 
 Surface and Volume Properties
  Accessible surface: 672.008  Positive charged surface: 461.332  Negative charged surface: 210.676  Volume: 381.875
  Hydrophobic surface: 592.758  Hydrophilic surface: 79.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02039149
IFLAB-ZINC04315045