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PUBCHEM-ZINC03689096

 MMsINC code: MMs03042868
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1c2[nH]c(-c3c4c(cccc4)c(cc3)C)c(c2c(cc1)C(O)=O)CCCCN
InChI:   InChI=1/C24H23ClN2O2/c1-14-9-10-17(16-7-3-2-6-15(14)16)22-18(8-4-5-13-26)21-19(24(28)29)11-12-20(25)23(21)27-22/h2-3,6-7,9-12,27H,4-5,8,13,26H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -7.25538  SlogP: 5.92949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238273  Sterimol/B1: 3.42002  Sterimol/B2: 6.05707  Sterimol/B3: 6.40778
  Sterimol/B4: 8.24698  Sterimol/L: 14.7632 
 
 Surface and Volume Properties
  Accessible surface: 661.756  Positive charged surface: 387.154  Negative charged surface: 264.298  Volume: 385.75
  Hydrophobic surface: 509.46  Hydrophilic surface: 152.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.