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CHEMBRIDGE-ZINC02867844

 MMsINC code: MMs00729823
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCCN(C)C
InChI:   InChI=1/C22H25N3O2/c1-4-27-21-12-8-6-10-17(21)20-15-18(22(26)23-13-14-25(2)3)16-9-5-7-11-19(16)24-20/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.79021  SlogP: 3.5919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152511  Sterimol/B1: 2.9866  Sterimol/B2: 3.1094  Sterimol/B3: 6.90545
  Sterimol/B4: 6.95328  Sterimol/L: 18.6487 
 
 Surface and Volume Properties
  Accessible surface: 660.501  Positive charged surface: 459.486  Negative charged surface: 189.349  Volume: 370
  Hydrophobic surface: 583.448  Hydrophilic surface: 77.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00729824
CHEMBRIDGE-ZINC02867844