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PUBCHEM-ZINC05139140

 MMsINC code: MMs03211138
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C1NC(Cc2c3c(N(C)C1C(C)C)cccc3n(c2)CCCC)CO
InChI:   InChI=1/C21H31N3O2/c1-5-6-10-24-12-15-11-16(13-25)22-21(26)20(14(2)3)23(4)17-8-7-9-18(24)19(15)17/h7-9,12,14,16,20,25H,5-6,10-11,13H2,1-4H3,(H,22,26)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.42505  SlogP: 3.20177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106435  Sterimol/B1: 2.50036  Sterimol/B2: 4.95625  Sterimol/B3: 5.25617
  Sterimol/B4: 5.26119  Sterimol/L: 17.0162 
 
 Surface and Volume Properties
  Accessible surface: 601.385  Positive charged surface: 445.496  Negative charged surface: 154.767  Volume: 368.25
  Hydrophobic surface: 453.238  Hydrophilic surface: 148.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.