MMsINC Database Search


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MMsINC code: MMs01842999

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

o1cccc1CN(C(=O)c1ncccc1)CC1=Cc2cc(ccc2NC1=O)C

InChI:

InChI=1/C22H19N3O3/c1-15-7-8-19-16(11-15)12-17(21(26)24-19)13-25(14-18-5-4-10-28-18)22(27)20-6-2-3-9-23-20/h2-12H,13-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.842 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.94743	SlogP: 3.92752	Reactive groups: 0

Topological Properties
Globularity: 0.0752327	Sterimol/B1: 3.18054	Sterimol/B2: 4.22645	Sterimol/B3: 4.85217
Sterimol/B4: 7.17753	Sterimol/L: 16.8625

Surface and Volume Properties
Accessible surface: 616.666	Positive charged surface: 356.002	Negative charged surface: 260.664	Volume: 352.75
Hydrophobic surface: 514.393	Hydrophilic surface: 102.273

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.