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ENAMINE-ZINC03349425

 MMsINC code: MMs01388611
Type: Neutral
Formula: C23H34N2O2
SMILES:   O(CC(O)CNCCN(CC)c1cc(ccc1)C)c1ccccc1C(C)C
InChI:   InChI=1/C23H34N2O2/c1-5-25(20-10-8-9-19(4)15-20)14-13-24-16-21(26)17-27-23-12-7-6-11-22(23)18(2)3/h6-12,15,18,21,24,26H,5,13-14,16-17H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.537 g/mol  logS: -4.71345  SlogP: 3.97422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551245  Sterimol/B1: 2.1065  Sterimol/B2: 3.57984  Sterimol/B3: 5.17394
  Sterimol/B4: 7.4082  Sterimol/L: 20.6787 
 
 Surface and Volume Properties
  Accessible surface: 743.855  Positive charged surface: 514.973  Negative charged surface: 228.882  Volume: 402.75
  Hydrophobic surface: 615.17  Hydrophilic surface: 128.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01388612
ENAMINE-ZINC03349425