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NCID-ZINC05810792

 MMsINC code: MMs02500319
Type: Neutral
Formula: C29H32N2O3
SMILES:   O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CC(CC4)C(C)(C)C)cccc5)C2
=O)ccc1
InChI:   InChI=1/C29H32N2O3/c1-29(2,3)16-12-13-19-21(14-16)24-25(26-23(19)20-10-5-6-11-22(20)30-26)28(33)31(27(24)32)17-8-7-9-18(15-17)34-4/h5-11,15-16,19,21,24-25,30H,12-14H2,1-4H3/t16-,19+,21-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.586 g/mol  logS: -8.3761  SlogP: 6.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232192  Sterimol/B1: 2.28008  Sterimol/B2: 3.02959  Sterimol/B3: 6.66221
  Sterimol/B4: 9.23652  Sterimol/L: 16.9242 
 
 Surface and Volume Properties
  Accessible surface: 661.697  Positive charged surface: 439.169  Negative charged surface: 219.657  Volume: 442.75
  Hydrophobic surface: 542.448  Hydrophilic surface: 119.249
 
 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.