MMsINC Database Search


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MMsINC code: MMs01761366

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C22H19N3O3/c1-3-24-13-15(17-6-4-5-7-19(17)24)12-18-20(26)23-22(28)25(21(18)27)16-10-8-14(2)9-11-16/h4-13H,3H2,1-2H3,(H,23,26,28)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8239 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.51401	SlogP: 3.90242	Reactive groups: 0

Topological Properties
Globularity: 0.0477286	Sterimol/B1: 2.20299	Sterimol/B2: 2.34967	Sterimol/B3: 5.2228
Sterimol/B4: 8.18482	Sterimol/L: 18.3039

Surface and Volume Properties
Accessible surface: 631.594	Positive charged surface: 373.751	Negative charged surface: 253.387	Volume: 352.625
Hydrophobic surface: 483.143	Hydrophilic surface: 148.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.