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IBS-ZINC05244664

 MMsINC code: MMs01933589
Type: Neutral
Formula: C21H27N5O
SMILES:   OCCN1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O/c1-15-4-6-18(7-5-15)20-17(3)23-26-19(14-16(2)22-21(20)26)25-10-8-24(9-11-25)12-13-27/h4-7,14,27H,8-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=167.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.22113  SlogP: 2.68124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406517  Sterimol/B1: 3.07218  Sterimol/B2: 3.71045  Sterimol/B3: 4.59639
  Sterimol/B4: 6.93829  Sterimol/L: 18.7667 
 
 Surface and Volume Properties
  Accessible surface: 669.699  Positive charged surface: 492.953  Negative charged surface: 176.746  Volume: 371
  Hydrophobic surface: 588.291  Hydrophilic surface: 81.408
 
 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


MMs01933590
IBS-ZINC05244664