MMsINC Database Search


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MMsINC code: MMs01826148

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)N)c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-26-20-10-6-5-9-17(20)18-13-15(11-12-21(18)26)14-19(22(24)27)25-23(28)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,27)(H,25,28)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.045 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.17943	SlogP: 3.9469	Reactive groups: 1

Topological Properties
Globularity: 0.0349343	Sterimol/B1: 2.55535	Sterimol/B2: 2.95331	Sterimol/B3: 4.18076
Sterimol/B4: 9.85116	Sterimol/L: 16.4922

Surface and Volume Properties
Accessible surface: 618.885	Positive charged surface: 342.293	Negative charged surface: 264.735	Volume: 357
Hydrophobic surface: 491.785	Hydrophilic surface: 127.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.