MMsINC Database Search


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MMsINC code: MMs02721597

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ccncc1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C23H19N3O/c1-15-7-9-17(10-8-15)22-16(2)21(19-5-3-4-6-20(19)26-22)23(27)25-18-11-13-24-14-12-18/h3-14H,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.791 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.71484	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0518637	Sterimol/B1: 3.30256	Sterimol/B2: 3.39707	Sterimol/B3: 3.67889
Sterimol/B4: 9.33624	Sterimol/L: 17.1808

Surface and Volume Properties
Accessible surface: 619.724	Positive charged surface: 375.231	Negative charged surface: 236.203	Volume: 351
Hydrophobic surface: 552.116	Hydrophilic surface: 67.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.