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PUBCHEM-ZINC05389727

 MMsINC code: MMs03255536
Type: Neutral
Formula: C27H38N2O
SMILES:   OC(CC(C)C)C1C=C(CC)C(NC1(Cc1ncc(cc1)CC)C)c1ccccc1
InChI:   InChI=1/C27H38N2O/c1-6-20-13-14-23(28-18-20)17-27(5)24(25(30)15-19(3)4)16-21(7-2)26(29-27)22-11-9-8-10-12-22/h8-14,16,18-19,24-26,29-30H,6-7,15,17H2,1-5H3/t24-,25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.614 g/mol  logS: -5.15262  SlogP: 5.74474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122351  Sterimol/B1: 2.89707  Sterimol/B2: 4.20507  Sterimol/B3: 4.3447
  Sterimol/B4: 10.5907  Sterimol/L: 17.6033 
 
 Surface and Volume Properties
  Accessible surface: 718.658  Positive charged surface: 486.758  Negative charged surface: 231.901  Volume: 440.625
  Hydrophobic surface: 589.544  Hydrophilic surface: 129.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03255537
PUBCHEM-ZINC05389727