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CHEMDIV-ZINC06785498

 MMsINC code: MMs01023328
Type: Neutral
Formula: C18H26N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C18H26N4O2/c1-4-12(2)16-17(23)20-15-11-13(5-6-14(15)19-16)18(24)22-9-7-21(3)8-10-22/h5-6,11-12,16,19H,4,7-10H2,1-3H3,(H,20,23)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -2.86511  SlogP: 1.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780285  Sterimol/B1: 2.51522  Sterimol/B2: 4.07518  Sterimol/B3: 5.13113
  Sterimol/B4: 5.61245  Sterimol/L: 17.5539 
 
 Surface and Volume Properties
  Accessible surface: 575.021  Positive charged surface: 443.662  Negative charged surface: 131.358  Volume: 324.625
  Hydrophobic surface: 420.757  Hydrophilic surface: 154.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01023329
CHEMDIV-ZINC06785498