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ENAMINE-ZINC06552464

 MMsINC code: MMs01672256
Type: Neutral
Formula: C23H36N2O3+2
SMILES:   O(CC(O)C[NH2+]CC([NH+](C)C)c1ccc(OC)cc1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C23H34N2O3/c1-16-7-8-17(2)23(18(16)3)28-15-20(26)13-24-14-22(25(4)5)19-9-11-21(27-6)12-10-19/h7-12,20,22,24,26H,13-15H2,1-6H3/p+2/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.552 g/mol  logS: -3.46191  SlogP: 0.90486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081998  Sterimol/B1: 3.14187  Sterimol/B2: 3.5376  Sterimol/B3: 5.20703
  Sterimol/B4: 7.33948  Sterimol/L: 21.436 
 
 Surface and Volume Properties
  Accessible surface: 723.712  Positive charged surface: 557.547  Negative charged surface: 166.165  Volume: 421.5
  Hydrophobic surface: 630.3  Hydrophilic surface: 93.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01672258
ENAMINE-ZINC06552464


MMs01672257
ENAMINE-ZINC06552464