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CHEMDIV-ZINC06799613

 MMsINC code: MMs01028074
Type: Ionized
Formula: C24H32N5O2+
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C24H31N5O2/c1-19-26-29(24(31)22-9-5-14-28(19)22)18-23(30)25-12-6-13-27-15-10-21(11-16-27)17-20-7-3-2-4-8-20/h2-5,7-9,14,21H,6,10-13,15-18H2,1H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -3.68474  SlogP: 1.16927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484431  Sterimol/B1: 2.81252  Sterimol/B2: 3.69387  Sterimol/B3: 5.40408
  Sterimol/B4: 6.04386  Sterimol/L: 22.2174 
 
 Surface and Volume Properties
  Accessible surface: 765  Positive charged surface: 522.318  Negative charged surface: 242.682  Volume: 431.375
  Hydrophobic surface: 620.434  Hydrophilic surface: 144.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01028073
CHEMDIV-ZINC06799613