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PUBCHEM-ZINC05162932

 MMsINC code: MMs03218475
Type: Ionized
Formula: C23H23N4+
SMILES:   [NH2+]1CCN(CC1)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1
InChI:   InChI=1/C23H22N4/c1-2-4-18-16-23-21(15-17(18)3-1)22(9-10-25-23)26-19-5-7-20(8-6-19)27-13-11-24-12-14-27/h1-10,15-16,24H,11-14H2,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -5.29042  SlogP: 3.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436854  Sterimol/B1: 2.53398  Sterimol/B2: 3.72872  Sterimol/B3: 4.0808
  Sterimol/B4: 8.71848  Sterimol/L: 19.3079 
 
 Surface and Volume Properties
  Accessible surface: 631.359  Positive charged surface: 448.818  Negative charged surface: 169.639  Volume: 363.125
  Hydrophobic surface: 532.84  Hydrophilic surface: 98.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03218474
PUBCHEM-ZINC05162932