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CHEMDIV-ZINC04733374

 MMsINC code: MMs00945739
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCC(CC1)C)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-15-7-10-27(11-8-15)24(29)21-17-12-19(30-3)20(31-4)13-18(17)23(28)26(2)22(21)16-6-5-9-25-14-16/h5-6,9,12-15,21-22H,7-8,10-11H2,1-4H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.42992  SlogP: 3.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271514  Sterimol/B1: 4.50408  Sterimol/B2: 4.63639  Sterimol/B3: 5.45504
  Sterimol/B4: 7.19322  Sterimol/L: 16.3721 
 
 Surface and Volume Properties
  Accessible surface: 685.844  Positive charged surface: 538.375  Negative charged surface: 147.469  Volume: 409.625
  Hydrophobic surface: 585.999  Hydrophilic surface: 99.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.