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PUBCHEM-ZINC05737734

 MMsINC code: MMs03366753
Type: Neutral
Formula: C20H24N4
SMILES:   n1c(nc2c(cccc2)c1Nc1ccc(cc1C)C)CCN(C)C
InChI:   InChI=1/C20H24N4/c1-14-9-10-17(15(2)13-14)22-20-16-7-5-6-8-18(16)21-19(23-20)11-12-24(3)4/h5-10,13H,11-12H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -4.46513  SlogP: 4.09431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965547  Sterimol/B1: 2.20263  Sterimol/B2: 2.61061  Sterimol/B3: 4.23856
  Sterimol/B4: 11.3868  Sterimol/L: 13.4394 
 
 Surface and Volume Properties
  Accessible surface: 609.553  Positive charged surface: 426.194  Negative charged surface: 178.523  Volume: 333.625
  Hydrophobic surface: 575.051  Hydrophilic surface: 34.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs03366754
PUBCHEM-ZINC05737734