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CHEMBLOCK-ZINC04186624

 MMsINC code: MMs00545888
Type: Neutral
Formula: C24H20N2O4
SMILES:   O1c2cc(NCCCO)c3c(c2Nc2c1cc(cc2)C)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C24H20N2O4/c1-13-7-8-16-18(11-13)30-19-12-17(25-9-4-10-27)20-21(22(19)26-16)24(29)15-6-3-2-5-14(15)23(20)28/h2-3,5-8,11-12,25-27H,4,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -6.32388  SlogP: 4.41402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839218  Sterimol/B1: 2.50399  Sterimol/B2: 2.51246  Sterimol/B3: 5.41088
  Sterimol/B4: 10.3455  Sterimol/L: 16.6578 
 
 Surface and Volume Properties
  Accessible surface: 664.629  Positive charged surface: 429.463  Negative charged surface: 235.166  Volume: 369.75
  Hydrophobic surface: 542.572  Hydrophilic surface: 122.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.