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CHEMDIV-ZINC02921302

 MMsINC code: MMs00891353
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(C(NC(=O)C(C)C)c2ccc(N(CC)CC)cc2)c(O)c2ncccc12
InChI:   InChI=1/C24H28ClN3O2/c1-5-28(6-2)17-11-9-16(10-12-17)21(27-24(30)15(3)4)19-14-20(25)18-8-7-13-26-22(18)23(19)29/h7-15,21,29H,5-6H2,1-4H3,(H,27,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -5.25252  SlogP: 5.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172503  Sterimol/B1: 2.80895  Sterimol/B2: 6.254  Sterimol/B3: 6.63361
  Sterimol/B4: 7.88762  Sterimol/L: 14.6934 
 
 Surface and Volume Properties
  Accessible surface: 705.233  Positive charged surface: 446.624  Negative charged surface: 254.084  Volume: 418.125
  Hydrophobic surface: 532.65  Hydrophilic surface: 172.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.