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PUBCHEM-ZINC05985223

 MMsINC code: MMs03477608
Type: Neutral
Formula: C23H33N3O2
SMILES:   O(CCN(CC)CC)c1cc2c(cc1OC)CCNC2c1ncc(cc1)CC
InChI:   InChI=1/C23H33N3O2/c1-5-17-8-9-20(25-16-17)23-19-15-22(28-13-12-26(6-2)7-3)21(27-4)14-18(19)10-11-24-23/h8-9,14-16,23-24H,5-7,10-13H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.536 g/mol  logS: -3.30069  SlogP: 3.70374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109444  Sterimol/B1: 2.48482  Sterimol/B2: 3.14587  Sterimol/B3: 4.42513
  Sterimol/B4: 12.24  Sterimol/L: 15.264 
 
 Surface and Volume Properties
  Accessible surface: 693.072  Positive charged surface: 556.203  Negative charged surface: 136.869  Volume: 402.5
  Hydrophobic surface: 598.599  Hydrophilic surface: 94.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03477609
PUBCHEM-ZINC05985223