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NCID-ZINC04976501

 MMsINC code: MMs02423346
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+,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.663 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: 0.14619  Sterimol/B1: 2.18043  Sterimol/B2: 4.14615  Sterimol/B3: 5.50491
  Sterimol/B4: 9.44967  Sterimol/L: 17.556 
 
 Surface and Volume Properties
  Accessible surface: 753.011  Positive charged surface: 557.097  Negative charged surface: 195.914  Volume: 502.625
  Hydrophobic surface: 617.054  Hydrophilic surface: 135.957
 
 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.