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MDPI-ZINC03848441

 MMsINC code: MMs02181809
Type: Neutral
Formula: C30H23ClNO+
SMILES:   Clc1ccc(cc1)-c1oc(cc1)-c1cc([n+]-2c(c1)C(c1c-2cccc1)(C)C)-c1
ccccc1
InChI:   InChI=1/C30H23ClNO/c1-30(2)24-10-6-7-11-25(24)32-26(20-8-4-3-5-9-20)18-22(19-29(30)32)28-17-16-27(33-28)21-12-14-23(31)15-13-21/h3-19H,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.973 g/mol  logS: -10.0526  SlogP: 7.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379519  Sterimol/B1: 2.36861  Sterimol/B2: 2.45808  Sterimol/B3: 4.88711
  Sterimol/B4: 9.38367  Sterimol/L: 20.0022 
 
 Surface and Volume Properties
  Accessible surface: 731.983  Positive charged surface: 385.921  Negative charged surface: 346.063  Volume: 442.25
  Hydrophobic surface: 690.339  Hydrophilic surface: 41.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.