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PUBCHEM-ZINC05138877

 MMsINC code: MMs03210883
Type: Neutral
Formula: C23H35N3O2
SMILES:   O=C1NC(Cc2c3c([nH]c2)c(ccc3N(C)C1C(C)C)CCCCCC)CO
InChI:   InChI=1/C23H35N3O2/c1-5-6-7-8-9-16-10-11-19-20-17(13-24-21(16)20)12-18(14-27)25-23(28)22(15(2)3)26(19)4/h10-11,13,15,18,22,24,27H,5-9,12,14H2,1-4H3,(H,25,28)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -5.22341  SlogP: 3.78464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056952  Sterimol/B1: 3.4354  Sterimol/B2: 4.83146  Sterimol/B3: 5.10573
  Sterimol/B4: 5.22323  Sterimol/L: 19.224 
 
 Surface and Volume Properties
  Accessible surface: 659.412  Positive charged surface: 502.256  Negative charged surface: 154.536  Volume: 398.25
  Hydrophobic surface: 496.503  Hydrophilic surface: 162.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.