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CHEMDIV-ZINC04733448

 MMsINC code: MMs00945770
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CC(CCC1)C)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-15-7-6-10-27(14-15)24(29)21-17-11-19(30-3)20(31-4)12-18(17)23(28)26(2)22(21)16-8-5-9-25-13-16/h5,8-9,11-13,15,21-22H,6-7,10,14H2,1-4H3/t15-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.11647  SlogP: 3.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287195  Sterimol/B1: 3.6837  Sterimol/B2: 4.15361  Sterimol/B3: 6.21625
  Sterimol/B4: 8.13712  Sterimol/L: 15.6972 
 
 Surface and Volume Properties
  Accessible surface: 685.377  Positive charged surface: 535.97  Negative charged surface: 149.407  Volume: 409
  Hydrophobic surface: 587.457  Hydrophilic surface: 97.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.