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ENAMINE-ZINC03238628

 MMsINC code: MMs01323421
Type: Neutral
Formula: C30H27N5O4
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2c(cccc2)c(c1)C(=O)NNC(=C)c1ccc(-n2
ccnc2)cc1
InChI:   InChI=1/C30H27N5O4/c1-19(20-9-11-22(12-10-20)35-14-13-31-18-35)33-34-30(36)24-17-26(32-25-8-6-5-7-23(24)25)21-15-27(37-2)29(39-4)28(16-21)38-3/h5-18,33H,1H2,2-4H3,(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.577 g/mol  logS: -7.01493  SlogP: 5.0186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00538313  Sterimol/B1: 2.34495  Sterimol/B2: 3.23938  Sterimol/B3: 6.73168
  Sterimol/B4: 8.07972  Sterimol/L: 23.9328 
 
 Surface and Volume Properties
  Accessible surface: 838.206  Positive charged surface: 543.073  Negative charged surface: 284.061  Volume: 496.25
  Hydrophobic surface: 685.835  Hydrophilic surface: 152.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.