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PUBCHEM-ZINC05824659

 MMsINC code: MMs03402063
Type: Neutral
Formula: C24H32N5O+
SMILES:   O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCN(CC1)Cc1ccccc1)CC
InChI:   InChI=1/C24H31N5O/c1-3-24(30)25-20-9-10-22-21(17-20)26-23(27(22)2)11-12-28-13-15-29(16-14-28)18-19-7-5-4-6-8-19/h4-10,17H,3,11-16,18H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -3.66479  SlogP: 3.32677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271736  Sterimol/B1: 2.53795  Sterimol/B2: 3.5733  Sterimol/B3: 3.88084
  Sterimol/B4: 7.194  Sterimol/L: 22.7706 
 
 Surface and Volume Properties
  Accessible surface: 736.765  Positive charged surface: 558.622  Negative charged surface: 178.143  Volume: 418
  Hydrophobic surface: 603.722  Hydrophilic surface: 133.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03402064
PUBCHEM-ZINC05824659