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CHEMDIV-ZINC03046042

 MMsINC code: MMs00907731
Type: Neutral
Formula: C27H33N3O
SMILES:   O=C(NCCCN1CCCCC1C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H33N3O/c1-19-12-13-22(17-20(19)2)26-18-24(23-10-4-5-11-25(23)29-26)27(31)28-14-8-16-30-15-7-6-9-21(30)3/h4-5,10-13,17-18,21H,6-9,14-16H2,1-3H3,(H,28,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -6.64359  SlogP: 5.51294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273942  Sterimol/B1: 2.08316  Sterimol/B2: 3.72336  Sterimol/B3: 3.81978
  Sterimol/B4: 12.9393  Sterimol/L: 19.1351 
 
 Surface and Volume Properties
  Accessible surface: 750.669  Positive charged surface: 499.875  Negative charged surface: 241.105  Volume: 437.75
  Hydrophobic surface: 680.476  Hydrophilic surface: 70.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00907732
CHEMDIV-ZINC03046042