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NCID-ZINC05856476

 MMsINC code: MMs02508804
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(C)c1cc(N2C(=O)C3C(c4[nH]c5c(c4C4C3CCC4)cccc5)C2=O)ccc1
InChI:   InChI=1/C24H22N2O3/c1-29-14-7-4-6-13(12-14)26-23(27)20-16-10-5-9-15(16)19-17-8-2-3-11-18(17)25-22(19)21(20)24(26)28/h2-4,6-8,11-12,15-16,20-21,25H,5,9-10H2,1H3/t15-,16-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.8  SlogP: 4.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175203  Sterimol/B1: 2.59038  Sterimol/B2: 3.93591  Sterimol/B3: 6.07916
  Sterimol/B4: 8.04491  Sterimol/L: 14.2555 
 
 Surface and Volume Properties
  Accessible surface: 617.909  Positive charged surface: 402.853  Negative charged surface: 210.565  Volume: 366.5
  Hydrophobic surface: 535.015  Hydrophilic surface: 82.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.