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BACHEM-ZINC03780325

 MMsINC code: MMs00484596
Type: Neutral
Formula: C20H29N3O2
SMILES:   O(C(=O)NC1CCCCC1)c1cc2c(N(C3N(CCC23C)C)C)cc1
InChI:   InChI=1/C20H29N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h9-10,13-14,18H,4-8,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.36024  SlogP: 3.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735205  Sterimol/B1: 2.14306  Sterimol/B2: 2.48073  Sterimol/B3: 5.43827
  Sterimol/B4: 7.0133  Sterimol/L: 17.9032 
 
 Surface and Volume Properties
  Accessible surface: 616.341  Positive charged surface: 489.709  Negative charged surface: 126.632  Volume: 350.5
  Hydrophobic surface: 544.293  Hydrophilic surface: 72.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00484597
BACHEM-ZINC03780325