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PUBCHEM-ZINC03871823

 MMsINC code: MMs03080738
Type: Neutral
Formula: C27H37N3O2
SMILES:   Oc1cc(ccc1)C(N1CC(N(CC1C)CC=C)C)c1ccc(cc1)C(=O)N(CC)CC
InChI:   InChI=1/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.612 g/mol  logS: -4.55422  SlogP: 4.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148362  Sterimol/B1: 3.42013  Sterimol/B2: 5.21162  Sterimol/B3: 6.07601
  Sterimol/B4: 9.32043  Sterimol/L: 16.6626 
 
 Surface and Volume Properties
  Accessible surface: 736.685  Positive charged surface: 499.021  Negative charged surface: 237.664  Volume: 455.875
  Hydrophobic surface: 534.677  Hydrophilic surface: 202.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03080739
PUBCHEM-ZINC03871823