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IBS-ZINC02136712

 MMsINC code: MMs01794004
Type: Neutral
Formula: C24H30N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC(C)C)=CC=3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C24H30N2O5/c1-13(2)25-19-10-8-16-17(12-20(19)28)18(26-14(3)27)9-7-15-11-21(29-4)23(30-5)24(31-6)22(15)16/h8,10-13,18H,7,9H2,1-6H3,(H,25,28)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.57889  SlogP: 2.93767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174797  Sterimol/B1: 3.9562  Sterimol/B2: 4.14095  Sterimol/B3: 5.23573
  Sterimol/B4: 9.48411  Sterimol/L: 17.3066 
 
 Surface and Volume Properties
  Accessible surface: 691.928  Positive charged surface: 524.182  Negative charged surface: 167.746  Volume: 415.25
  Hydrophobic surface: 549.312  Hydrophilic surface: 142.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.