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CHEMBLOCK-ZINC04686531

 MMsINC code: MMs00568732
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(C)C1=O)Cc1ccccc1)CC=C
InChI:   InChI=1/C24H23N3O3/c1-3-13-27-18-12-8-7-11-16(18)24(23(27)30)20-19(21(28)26(2)22(20)29)17(25-24)14-15-9-5-4-6-10-15/h3-12,17,19-20,25H,1,13-14H2,2H3/t17-,19+,20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -3.96045  SlogP: 2.17147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257302  Sterimol/B1: 2.22524  Sterimol/B2: 4.28188  Sterimol/B3: 4.9148
  Sterimol/B4: 11.7194  Sterimol/L: 13.3205 
 
 Surface and Volume Properties
  Accessible surface: 636.048  Positive charged surface: 388.478  Negative charged surface: 247.57  Volume: 385.25
  Hydrophobic surface: 505.02  Hydrophilic surface: 131.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.