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PUBCHEM-ZINC01848169

 MMsINC code: MMs02824780
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C1N(c2ccccc2C)C(=Nc2c1cc(N)cc2)CN1CCNCC1
InChI:   InChI=1/C20H23N5O/c1-14-4-2-3-5-18(14)25-19(13-24-10-8-22-9-11-24)23-17-7-6-15(21)12-16(17)20(25)26/h2-7,12,22H,8-11,13,21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -3.60434  SlogP: 2.17282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152425  Sterimol/B1: 2.22159  Sterimol/B2: 4.84348  Sterimol/B3: 6.14686
  Sterimol/B4: 8.09245  Sterimol/L: 14.5599 
 
 Surface and Volume Properties
  Accessible surface: 588.656  Positive charged surface: 417.005  Negative charged surface: 171.652  Volume: 344.375
  Hydrophobic surface: 461.737  Hydrophilic surface: 126.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02824781
PUBCHEM-ZINC01848169