MMsINC Database Search


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MMsINC code: MMs01273162

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)c1ccccc1C

InChI:

InChI=1/C22H19N3O/c1-15-7-3-4-11-19(15)22(26)23-18-10-5-9-17(13-18)20-14-25-12-6-8-16(2)21(25)24-20/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)=105.433 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.47176	SlogP: 4.99842	Reactive groups: 0

Topological Properties
Globularity: 0.0150649	Sterimol/B1: 2.5527	Sterimol/B2: 3.06262	Sterimol/B3: 3.61773
Sterimol/B4: 9.07331	Sterimol/L: 18.0887

Surface and Volume Properties
Accessible surface: 617.312	Positive charged surface: 348.599	Negative charged surface: 268.714	Volume: 341.5
Hydrophobic surface: 570.065	Hydrophilic surface: 47.247

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.