MMsINC Database Search


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MMsINC code: MMs02667990

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C/1N(Cc2cc(ccc2)C)C(=O)N\C\1=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H19N3O2/c1-14-6-5-7-15(10-14)12-24-20(25)18(22-21(24)26)11-16-13-23(2)19-9-4-3-8-17(16)19/h3-11,13H,12H2,1-2H3,(H,22,26)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6173 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.79949	SlogP: 4.20522	Reactive groups: 0

Topological Properties
Globularity: 0.0575879	Sterimol/B1: 2.86025	Sterimol/B2: 3.5018	Sterimol/B3: 4.34557
Sterimol/B4: 7.35034	Sterimol/L: 16.8553

Surface and Volume Properties
Accessible surface: 605.374	Positive charged surface: 358.979	Negative charged surface: 241.735	Volume: 338
Hydrophobic surface: 499.216	Hydrophilic surface: 106.158

Pharmacophoric Properties
Hydrogen bond donors: 1	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.