MMsINC Database Search


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MMsINC code: MMs03325844

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(n1nccc1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C21H17N3O/c1-14-8-10-16(11-9-14)20-15(2)19(21(25)24-13-5-12-22-24)17-6-3-4-7-18(17)23-20/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.862 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.48825	SlogP: 4.40364	Reactive groups: 0

Topological Properties
Globularity: 0.0631643	Sterimol/B1: 3.95533	Sterimol/B2: 4.34732	Sterimol/B3: 4.64966
Sterimol/B4: 7.26889	Sterimol/L: 15.1412

Surface and Volume Properties
Accessible surface: 576.278	Positive charged surface: 325.47	Negative charged surface: 244.617	Volume: 320.125
Hydrophobic surface: 506.166	Hydrophilic surface: 70.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.