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CHEMDIV-ZINC06920023

 MMsINC code: MMs01063073
Type: Neutral
Formula: C16H24N4O2
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C16H24N4O2/c1-4-20(5-2)9-8-17-16(22)12-6-7-14-13(10-12)18-15(21)11-19(14)3/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,22)(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -2.36166  SlogP: 1.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325092  Sterimol/B1: 2.31851  Sterimol/B2: 2.46402  Sterimol/B3: 4.34862
  Sterimol/B4: 6.23255  Sterimol/L: 17.544 
 
 Surface and Volume Properties
  Accessible surface: 582.869  Positive charged surface: 427.702  Negative charged surface: 155.168  Volume: 306.25
  Hydrophobic surface: 411.656  Hydrophilic surface: 171.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01063074
CHEMDIV-ZINC06920023