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CHEMBLOCK-ZINC04770072

 MMsINC code: MMs00577956
Type: Neutral
Formula: C25H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12N1C(C3C2C(=O)N(C3=O)c2ccccc2)CCC1)CC=C
InChI:   InChI=1/C25H23N3O3/c1-2-14-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-15-27(19)25)22(29)28(23(21)30)16-9-4-3-5-10-16/h2-7,9-12,19-21H,1,8,13-15H2/t19-,20-,21+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=120.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -4.63827  SlogP: 3.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179569  Sterimol/B1: 2.097  Sterimol/B2: 2.88083  Sterimol/B3: 5.28979
  Sterimol/B4: 9.88279  Sterimol/L: 14.9622 
 
 Surface and Volume Properties
  Accessible surface: 612.969  Positive charged surface: 385.007  Negative charged surface: 227.962  Volume: 388.875
  Hydrophobic surface: 508.67  Hydrophilic surface: 104.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.