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PUBCHEM-ZINC05898598

 MMsINC code: MMs03434869
Type: Neutral
Formula: C24H22N3O2+
SMILES:   O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C24H21N3O2/c1-3-29-23(28)21-15(2)25-24-26-19-13-6-7-14-20(19)27(24)22(21)18-12-8-10-16-9-4-5-11-17(16)18/h4-14,21-22H,2-3H2,1H3,(H,25,26)/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -6.92066  SlogP: 4.412  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.326866  Sterimol/B1: 3.01502  Sterimol/B2: 3.76845  Sterimol/B3: 6.22687
  Sterimol/B4: 8.90647  Sterimol/L: 14.8816 
 
 Surface and Volume Properties
  Accessible surface: 639.358  Positive charged surface: 397.48  Negative charged surface: 234.385  Volume: 373.875
  Hydrophobic surface: 505.495  Hydrophilic surface: 133.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.