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SIAL-ZINC05318352

 MMsINC code: MMs03929641
Type: Neutral
Formula: C30H38N6O4
SMILES:   O1CCN(CC1)Cc1c(O)c(cc(CC)c1O)-c1nn(CN2CCOCC2)c(C)c1-c1nc2c(n
1C)cccc2
InChI:   InChI=1/C30H38N6O4/c1-4-21-17-22(29(38)23(28(21)37)18-34-9-13-39-14-10-34)27-26(30-31-24-7-5-6-8-25(24)33(30)3)20(2)36(32-27)19-35-11-15-40-16-12-35/h5-8,17,37-38H,4,9-16,18-19H2,1-3H3

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Potential Energy
Epot(MMFF94)=177.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.672 g/mol  logS: -5.43246  SlogP: 4.39969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123638  Sterimol/B1: 2.66995  Sterimol/B2: 5.20184  Sterimol/B3: 5.62686
  Sterimol/B4: 10.7437  Sterimol/L: 15.3438 
 
 Surface and Volume Properties
  Accessible surface: 828.405  Positive charged surface: 645.054  Negative charged surface: 183.351  Volume: 531.625
  Hydrophobic surface: 691.735  Hydrophilic surface: 136.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03929642
SIAL-ZINC05318352