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ENAMINE-ZINC06654405

 MMsINC code: MMs01694308
Type: Neutral
Formula: C22H29N2O3+
SMILES:   O1CC[NH+](CC1)C1(CCCCC1)CNC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C22H28N2O3/c25-20-15-18-7-3-2-6-17(18)14-19(20)21(26)23-16-22(8-4-1-5-9-22)24-10-12-27-13-11-24/h2-3,6-7,14-15,25H,1,4-5,8-13,16H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -4.68306  SlogP: 1.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103978  Sterimol/B1: 3.4332  Sterimol/B2: 3.6587  Sterimol/B3: 4.36787
  Sterimol/B4: 7.72222  Sterimol/L: 16.1903 
 
 Surface and Volume Properties
  Accessible surface: 615.295  Positive charged surface: 434.724  Negative charged surface: 169.383  Volume: 373.125
  Hydrophobic surface: 541.463  Hydrophilic surface: 73.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01694309
ENAMINE-ZINC06654405