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IBS-ZINC05346699

 MMsINC code: MMs01942122
Type: Neutral
Formula: C18H25N5O
SMILES:   o1cccc1Cn1c2ncnc(NCCCN(C)C)c2c(C)c1C
InChI:   InChI=1/C18H25N5O/c1-13-14(2)23(11-15-7-5-10-24-15)18-16(13)17(20-12-21-18)19-8-6-9-22(3)4/h5,7,10,12H,6,8-9,11H2,1-4H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=48.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -3.90942  SlogP: 3.31944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647247  Sterimol/B1: 2.47595  Sterimol/B2: 3.04631  Sterimol/B3: 4.67188
  Sterimol/B4: 7.75443  Sterimol/L: 18.2442 
 
 Surface and Volume Properties
  Accessible surface: 622.448  Positive charged surface: 473.166  Negative charged surface: 143.476  Volume: 337.375
  Hydrophobic surface: 540.976  Hydrophilic surface: 81.472
 
 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


MMs01942123
IBS-ZINC05346699