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CHEMBRIDGE-ZINC02498451

 MMsINC code: MMs00711756
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(CC)C(=O)N1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C22H27N3O2/c1-3-25-20-8-6-5-7-18(20)19-15-17(9-10-21(19)25)16-23-11-13-24(14-12-23)22(26)27-4-2/h5-10,15H,3-4,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.23358  SlogP: 4.6213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954097  Sterimol/B1: 2.10047  Sterimol/B2: 4.5595  Sterimol/B3: 6.3445
  Sterimol/B4: 6.60709  Sterimol/L: 16.7887 
 
 Surface and Volume Properties
  Accessible surface: 663.57  Positive charged surface: 471.971  Negative charged surface: 182.287  Volume: 372
  Hydrophobic surface: 575.381  Hydrophilic surface: 88.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00711757
CHEMBRIDGE-ZINC02498451