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NCID-ZINC00597292

 MMsINC code: MMs02217476
Type: Ionized
Formula: C25H31N4O+
SMILES:   O=C1N(CCc2c1n(c1c2cccc1)C)CCC[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H30N4O/c1-26-23-11-6-5-10-21(23)22-12-15-29(25(30)24(22)26)14-7-13-27-16-18-28(19-17-27)20-8-3-2-4-9-20/h2-6,8-11H,7,12-19H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -3.89158  SlogP: 2.33097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540729  Sterimol/B1: 2.06907  Sterimol/B2: 2.88658  Sterimol/B3: 5.24749
  Sterimol/B4: 7.20904  Sterimol/L: 22.3597 
 
 Surface and Volume Properties
  Accessible surface: 719.925  Positive charged surface: 525.768  Negative charged surface: 188.742  Volume: 419.5
  Hydrophobic surface: 655.559  Hydrophilic surface: 64.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02217475
NCID-ZINC00597292