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NCID-ZINC04976502

 MMsINC code: MMs02423347
Type: Neutral
Formula: C30H32N4O5
SMILES:   O(C)c1c(cccc1OC)C(N1CCCN(C(C#N)c2cccc(OC)c2OC)C1c1ccccc1O)C#
N
InChI:   InChI=1/C30H32N4O5/c1-36-26-14-7-11-20(28(26)38-3)23(18-31)33-16-9-17-34(30(33)22-10-5-6-13-25(22)35)24(19-32)21-12-8-15-27(37-2)29(21)39-4/h5-8,10-15,23-24,30,35H,9,16-17H2,1-4H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.609 g/mol  logS: -5.51567  SlogP: 5.24917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110465  Sterimol/B1: 4.39547  Sterimol/B2: 4.501  Sterimol/B3: 5.97032
  Sterimol/B4: 7.06571  Sterimol/L: 21.2443 
 
 Surface and Volume Properties
  Accessible surface: 784.744  Positive charged surface: 567.354  Negative charged surface: 217.39  Volume: 505.625
  Hydrophobic surface: 671.073  Hydrophilic surface: 113.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.