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PUBCHEM-ZINC02303877

 MMsINC code: MMs02885100
Type: Neutral
Formula: C26H39N3O
SMILES:   OC1(CCC)C(C)C(NC(C1C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H39N3O/c1-8-17-26(30)18(2)24(20-9-13-22(14-10-20)28(4)5)27-25(19(26)3)21-11-15-23(16-12-21)29(6)7/h9-16,18-19,24-25,27,30H,8,17H2,1-7H3/t18-,19+,24-,25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.618 g/mol  logS: -4.54568  SlogP: 5.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138683  Sterimol/B1: 2.03206  Sterimol/B2: 2.47581  Sterimol/B3: 6.72316
  Sterimol/B4: 11.6191  Sterimol/L: 17.9618 
 
 Surface and Volume Properties
  Accessible surface: 708.612  Positive charged surface: 552.409  Negative charged surface: 156.204  Volume: 439.125
  Hydrophobic surface: 622.262  Hydrophilic surface: 86.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02885101
PUBCHEM-ZINC02303877