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PUBCHEM-ZINC05840841

 MMsINC code: MMs03410692
Type: Neutral
Formula: C25H23N2O3+
SMILES:   O=C1C(C(=O)c2ccccc2)C(\[N+](=C/2\NC=CC=C\2)\C1=O)c1ccc(cc1)C
(C)C
InChI:   InChI=1/C25H22N2O3/c1-16(2)17-11-13-18(14-12-17)22-21(23(28)19-8-4-3-5-9-19)24(29)25(30)27(22)20-10-6-7-15-26-20/h3-16,21-22H,1-2H3/p+1/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.47 g/mol  logS: -6.65022  SlogP: 3.6391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131347  Sterimol/B1: 3.79418  Sterimol/B2: 3.86171  Sterimol/B3: 4.1543
  Sterimol/B4: 9.46778  Sterimol/L: 15.7187 
 
 Surface and Volume Properties
  Accessible surface: 667.451  Positive charged surface: 384.171  Negative charged surface: 283.28  Volume: 390.25
  Hydrophobic surface: 525.556  Hydrophilic surface: 141.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03410693
PUBCHEM-ZINC05840841