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NCID-ZINC05957562

 MMsINC code: MMs02513806
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)=116.104 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: 0.0284884  Sterimol/B1: 2.131  Sterimol/B2: 3.62522  Sterimol/B3: 4.09384
  Sterimol/B4: 10.0839  Sterimol/L: 18.5605 
 
 Surface and Volume Properties
  Accessible surface: 690.186  Positive charged surface: 456.343  Negative charged surface: 228.771  Volume: 415.5
  Hydrophobic surface: 588.153  Hydrophilic surface: 102.033
 
 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.