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NCID-ZINC05543290

 MMsINC code: MMs02472938
Type: Neutral
Formula: C30H23N3O3
SMILES:   O=C1C2=C(N=C(C)C(C(OC)=O)C2c2cn(nc2-c2ccccc2)-c2ccccc2)c2c1c
ccc2
InChI:   InChI=1/C30H23N3O3/c1-18-24(30(35)36-2)25(26-28(31-18)21-15-9-10-16-22(21)29(26)34)23-17-33(20-13-7-4-8-14-20)32-27(23)19-11-5-3-6-12-19/h3-17,24-25H,1-2H3/t24-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=115.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.532 g/mol  logS: -7.39314  SlogP: 5.4942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.419232  Sterimol/B1: 2.59151  Sterimol/B2: 5.12919  Sterimol/B3: 9.17046
  Sterimol/B4: 9.43726  Sterimol/L: 15.1357 
 
 Surface and Volume Properties
  Accessible surface: 757.811  Positive charged surface: 435.663  Negative charged surface: 322.148  Volume: 454.125
  Hydrophobic surface: 681.573  Hydrophilic surface: 76.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02472939
NCID-ZINC05543290