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IBS-ZINC05478052

 MMsINC code: MMs01951470
Type: Neutral
Formula: C17H22N4O
SMILES:   O=C1N(C=Nc2c1[nH]c1c2c(ccc1)C)CCN(CC)CC
InChI:   InChI=1/C17H22N4O/c1-4-20(5-2)9-10-21-11-18-15-14-12(3)7-6-8-13(14)19-16(15)17(21)22/h6-8,11,19H,4-5,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -3.45079  SlogP: 2.93372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445507  Sterimol/B1: 2.10013  Sterimol/B2: 2.53044  Sterimol/B3: 4.28972
  Sterimol/B4: 6.58248  Sterimol/L: 16.7864 
 
 Surface and Volume Properties
  Accessible surface: 562.645  Positive charged surface: 385.538  Negative charged surface: 171.649  Volume: 302.25
  Hydrophobic surface: 427.857  Hydrophilic surface: 134.788
 
 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


MMs01951471
IBS-ZINC05478052