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PUBCHEM-ZINC02548500

 MMsINC code: MMs02899286
Type: Neutral
Formula: C18H26N4O2
SMILES:   OC(=O)C(Nc1nc(nc2c1cccc2)CCN(C)C)CCCC
InChI:   InChI=1/C18H26N4O2/c1-4-5-9-15(18(23)24)20-17-13-8-6-7-10-14(13)19-16(21-17)11-12-22(2)3/h6-8,10,15H,4-5,9,11-12H2,1-3H3,(H,23,24)(H,19,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.56214  SlogP: 2.78917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116612  Sterimol/B1: 2.31773  Sterimol/B2: 3.45491  Sterimol/B3: 6.32264
  Sterimol/B4: 8.95787  Sterimol/L: 16.643 
 
 Surface and Volume Properties
  Accessible surface: 638.427  Positive charged surface: 468.124  Negative charged surface: 164.595  Volume: 336.75
  Hydrophobic surface: 501.693  Hydrophilic surface: 136.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.