MMsINC Database Search


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MMsINC code: MMs02020005

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-25(2)16-13-11-15(12-14-16)21(26)23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)27-22/h3-14H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.187 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.59795	SlogP: 4.8131	Reactive groups: 0

Topological Properties
Globularity: 0.0173594	Sterimol/B1: 2.54513	Sterimol/B2: 3.60235	Sterimol/B3: 6.64135
Sterimol/B4: 7.04186	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 617.376	Positive charged surface: 395.877	Negative charged surface: 221.499	Volume: 346.75
Hydrophobic surface: 556.281	Hydrophilic surface: 61.095

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.