MMsINC Database Search


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MMsINC code: MMs00076681

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

Oc1ccc2c(cccc2)c1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H19N3O/c1-2-23-18-10-6-5-9-17(18)22-20(23)21-13-16-15-8-4-3-7-14(15)11-12-19(16)24/h3-12,24H,2,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7934 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.70783	SlogP: 5.0599	Reactive groups: 0

Topological Properties
Globularity: 0.146879	Sterimol/B1: 2.10798	Sterimol/B2: 2.43219	Sterimol/B3: 6.05512
Sterimol/B4: 7.22874	Sterimol/L: 16.1302

Surface and Volume Properties
Accessible surface: 571.594	Positive charged surface: 344.845	Negative charged surface: 218.345	Volume: 316.875
Hydrophobic surface: 472.988	Hydrophilic surface: 98.606

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.