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CHEMDIV-ZINC04921059

 MMsINC code: MMs00967765
Type: Neutral
Formula: C23H28ClN3O2
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(CC)CC)cc2)c(OC)cc1
InChI:   InChI=1/C23H28ClN3O2/c1-4-25(5-2)18-11-8-16(9-12-18)22-26-14-6-7-19(26)23(28)27(22)20-15-17(24)10-13-21(20)29-3/h8-13,15,19,22H,4-7,14H2,1-3H3/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.949 g/mol  logS: -5.09522  SlogP: 4.8001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219774  Sterimol/B1: 3.05267  Sterimol/B2: 3.89085  Sterimol/B3: 7.51673
  Sterimol/B4: 8.27531  Sterimol/L: 13.2474 
 
 Surface and Volume Properties
  Accessible surface: 666.562  Positive charged surface: 448.309  Negative charged surface: 218.253  Volume: 400
  Hydrophobic surface: 564.159  Hydrophilic surface: 102.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.