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PUBCHEM-ZINC03738158

 MMsINC code: MMs03065173
Type: Neutral
Formula: C25H33N3O2
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C25H33N3O2/c1-4-28(5-2)15-16-30-19-9-7-18(8-10-19)24-25-21(13-14-26-24)22-17-20(29-6-3)11-12-23(22)27-25/h7-12,17,24,26-27H,4-6,13-16H2,1-3H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.50025  SlogP: 4.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04806  Sterimol/B1: 3.0737  Sterimol/B2: 4.95057  Sterimol/B3: 5.30352
  Sterimol/B4: 6.10657  Sterimol/L: 21.6722 
 
 Surface and Volume Properties
  Accessible surface: 757.642  Positive charged surface: 551.452  Negative charged surface: 201.03  Volume: 425.875
  Hydrophobic surface: 646.909  Hydrophilic surface: 110.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065174
PUBCHEM-ZINC03738158