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PUBCHEM-ZINC05969589

 MMsINC code: MMs03468126
Type: Neutral
Formula: C18H23N5
SMILES:   [nH]1c2c(ncnc2N(C)C2CCN(CC2)C)c2c1cc(cc2)C
InChI:   InChI=1/C18H23N5/c1-12-4-5-14-15(10-12)21-17-16(14)19-11-20-18(17)23(3)13-6-8-22(2)9-7-13/h4-5,10-11,13,21H,6-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.417 g/mol  logS: -3.55598  SlogP: 2.94992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032214  Sterimol/B1: 2.55339  Sterimol/B2: 2.96161  Sterimol/B3: 3.45583
  Sterimol/B4: 6.51237  Sterimol/L: 17.8843 
 
 Surface and Volume Properties
  Accessible surface: 562.393  Positive charged surface: 432.172  Negative charged surface: 125.209  Volume: 311.375
  Hydrophobic surface: 485.925  Hydrophilic surface: 76.468
 
 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


MMs03468127
PUBCHEM-ZINC05969589