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KEYORGANICS-ZINC03016353

 MMsINC code: MMs02111295
Type: Neutral
Formula: C25H25N4+
SMILES:   [NH+]1(CCN(CC1)c1nc2c(nc1)cccc2)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N4/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)29-17-15-28(16-18-29)24-19-26-22-13-7-8-14-23(22)27-24/h1-14,19,25H,15-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.503 g/mol  logS: -4.48089  SlogP: 3.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964513  Sterimol/B1: 2.47962  Sterimol/B2: 3.86556  Sterimol/B3: 4.59015
  Sterimol/B4: 9.27329  Sterimol/L: 17.5359 
 
 Surface and Volume Properties
  Accessible surface: 672.607  Positive charged surface: 439.62  Negative charged surface: 232.987  Volume: 393.5
  Hydrophobic surface: 608.744  Hydrophilic surface: 63.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02111296
KEYORGANICS-ZINC03016353