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IBS-ZINC00534575

 MMsINC code: MMs01748974
Type: Neutral
Formula: C17H20N4O
SMILES:   O(C)c1c2c3ncnc(N4CC(CCC4)C)c3[nH]c2ccc1
InChI:   InChI=1/C17H20N4O/c1-11-5-4-8-21(9-11)17-16-15(18-10-19-17)14-12(20-16)6-3-7-13(14)22-2/h3,6-7,10-11,20H,4-5,8-9H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.374 g/mol  logS: -3.63809  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272788  Sterimol/B1: 2.56805  Sterimol/B2: 3.64929  Sterimol/B3: 4.31416
  Sterimol/B4: 5.88572  Sterimol/L: 16.0525 
 
 Surface and Volume Properties
  Accessible surface: 539.258  Positive charged surface: 410.46  Negative charged surface: 122.829  Volume: 288.625
  Hydrophobic surface: 428.34  Hydrophilic surface: 110.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.