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PUBCHEM-ZINC06709298

 MMsINC code: MMs03845109
Type: Neutral
Formula: C21H26N4
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)CC)c2ccncc2)c1C
InChI:   InChI=1/C21H26N4/c1-3-24-12-14-25(15-13-24)21(17-8-10-22-11-9-17)20-16(2)23-19-7-5-4-6-18(19)20/h4-11,21,23H,3,12-15H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -2.74332  SlogP: 3.69372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3224  Sterimol/B1: 4.5479  Sterimol/B2: 4.97726  Sterimol/B3: 5.71237
  Sterimol/B4: 7.12469  Sterimol/L: 13.0482 
 
 Surface and Volume Properties
  Accessible surface: 580.682  Positive charged surface: 439.562  Negative charged surface: 139.427  Volume: 349.5
  Hydrophobic surface: 515.571  Hydrophilic surface: 65.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03845110
PUBCHEM-ZINC06709298