MMsINC Database Search


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MMsINC code: MMs02818217

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-20-12-7-15(13-21(20)27-2)14-23-17-10-8-16(9-11-17)22-24-18-5-3-4-6-19(18)25-22/h3-14H,1-2H3,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.442 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.51574	SlogP: 4.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0151404	Sterimol/B1: 2.22619	Sterimol/B2: 2.47478	Sterimol/B3: 3.60917
Sterimol/B4: 7.24492	Sterimol/L: 21.914

Surface and Volume Properties
Accessible surface: 660.609	Positive charged surface: 441.441	Negative charged surface: 219.168	Volume: 350.5
Hydrophobic surface: 591.646	Hydrophilic surface: 68.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.