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PUBCHEM-ZINC05680064

 MMsINC code: MMs03345514
Type: Neutral
Formula: C18H21N5
SMILES:   n1c(nc2c(cccc2)c1NCc1cccnc1)CCN(C)C
InChI:   InChI=1/C18H21N5/c1-23(2)11-9-17-21-16-8-4-3-7-15(16)18(22-17)20-13-14-6-5-10-19-12-14/h3-8,10,12H,9,11,13H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -2.51664  SlogP: 3.00737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649767  Sterimol/B1: 2.84125  Sterimol/B2: 3.60436  Sterimol/B3: 4.26789
  Sterimol/B4: 8.49714  Sterimol/L: 16.5203 
 
 Surface and Volume Properties
  Accessible surface: 598.896  Positive charged surface: 454.794  Negative charged surface: 139.098  Volume: 314.75
  Hydrophobic surface: 536.85  Hydrophilic surface: 62.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03345515
PUBCHEM-ZINC05680064