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NCID-ZINC05850966

 MMsINC code: MMs02507874
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)CC)cccc5)C2=O)cc
1
InChI:   InChI=1/C27H28N2O3/c1-3-15-8-13-18-20(14-15)23-24(25-22(18)19-6-4-5-7-21(19)28-25)27(31)29(26(23)30)16-9-11-17(32-2)12-10-16/h4-7,9-12,15,18,20,23-24,28H,3,8,13-14H2,1-2H3/t15-,18-,20-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -7.34566  SlogP: 5.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360656  Sterimol/B1: 2.42706  Sterimol/B2: 2.82051  Sterimol/B3: 3.426
  Sterimol/B4: 12.4842  Sterimol/L: 19.0299 
 
 Surface and Volume Properties
  Accessible surface: 677.054  Positive charged surface: 446.025  Negative charged surface: 225.921  Volume: 413.625
  Hydrophobic surface: 575.775  Hydrophilic surface: 101.279
 
 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.