MMsINC Database Search


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MMsINC code: MMs02036669

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3cccnc3)C1c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-8-10-16(11-9-15)22-25-20(18-6-2-3-7-21(18)26-22)13-19(24-25)17-5-4-12-23-14-17/h2-12,14,20,22H,13H2,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.444 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.41972	SlogP: 4.82332	Reactive groups: 0

Topological Properties
Globularity: 0.0812516	Sterimol/B1: 2.7374	Sterimol/B2: 4.25989	Sterimol/B3: 5.10117
Sterimol/B4: 9.04528	Sterimol/L: 14.9066

Surface and Volume Properties
Accessible surface: 599.404	Positive charged surface: 379.207	Negative charged surface: 220.196	Volume: 339.875
Hydrophobic surface: 562.156	Hydrophilic surface: 37.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.