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PUBCHEM-ZINC05336883

 MMsINC code: MMs03243704
Type: Neutral
Formula: C25H24N4
SMILES:   n1c2c(n(c1)CN1CCN(CC1)C1c3c(-c4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C25H24N4/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)25(21)28-15-13-27(14-16-28)18-29-17-26-23-11-5-6-12-24(23)29/h1-12,17,25H,13-16,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -5.66539  SlogP: 4.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914761  Sterimol/B1: 2.89338  Sterimol/B2: 3.55804  Sterimol/B3: 4.89633
  Sterimol/B4: 7.37908  Sterimol/L: 17.186 
 
 Surface and Volume Properties
  Accessible surface: 640.817  Positive charged surface: 411.453  Negative charged surface: 223.888  Volume: 384.125
  Hydrophobic surface: 605.087  Hydrophilic surface: 35.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs03243705
PUBCHEM-ZINC05336883