MMsINC Database Search


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MMsINC code: MMs00671882

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-15-7-12-19-20(13-15)25-22(24-19)16-8-10-17(11-9-16)23-21(26)14-27-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8957 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -7.01097	SlogP: 4.55582	Reactive groups: 0

Topological Properties
Globularity: 0.00670345	Sterimol/B1: 2.27461	Sterimol/B2: 2.50397	Sterimol/B3: 2.89382
Sterimol/B4: 6.4835	Sterimol/L: 23.0962

Surface and Volume Properties
Accessible surface: 659.068	Positive charged surface: 381.975	Negative charged surface: 277.093	Volume: 347.5
Hydrophobic surface: 570.151	Hydrophilic surface: 88.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.