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PUBCHEM-ZINC03738228

 MMsINC code: MMs03065201
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C24H30N2O2/c1-14(2)13-28-20-7-6-17(12-21(20)27-5)23-24-18(8-9-25-23)22-16(4)10-15(3)11-19(22)26-24/h6-7,10-12,14,23,25-26H,8-9,13H2,1-5H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -5.29932  SlogP: 5.15871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154998  Sterimol/B1: 2.17193  Sterimol/B2: 5.11456  Sterimol/B3: 5.56014
  Sterimol/B4: 9.75083  Sterimol/L: 17.9014 
 
 Surface and Volume Properties
  Accessible surface: 695.154  Positive charged surface: 509.902  Negative charged surface: 180.24  Volume: 394.875
  Hydrophobic surface: 609.901  Hydrophilic surface: 85.253
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065202
PUBCHEM-ZINC03738228