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NCID-ZINC05957565

 MMsINC code: MMs02513808
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)C)C2=O)c
cc1
InChI:   InChI=1/C27H28N2O3/c1-14-7-9-18-19(11-14)23-24(25-22(18)20-12-15(2)8-10-21(20)28-25)27(31)29(26(23)30)16-5-4-6-17(13-16)32-3/h4-6,8,10,12-14,18-19,23-24,28H,7,9,11H2,1-3H3/t14-,18-,19-,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -7.30436  SlogP: 5.29152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150933  Sterimol/B1: 2.37077  Sterimol/B2: 2.98172  Sterimol/B3: 6.73135
  Sterimol/B4: 10.9989  Sterimol/L: 16.195 
 
 Surface and Volume Properties
  Accessible surface: 684.329  Positive charged surface: 457.328  Negative charged surface: 222.652  Volume: 414.25
  Hydrophobic surface: 587.618  Hydrophilic surface: 96.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.