MMsINC Database Search


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MMsINC code: MMs00713968

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCCc1nc2c(n1CC=C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H21N3O/c1-3-13-23-18-10-5-4-9-17(18)22-19(23)11-12-21-20(24)16-8-6-7-15(2)14-16/h3-10,14H,1,11-13H2,2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.656 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.47606	SlogP: 3.76959	Reactive groups: 0

Topological Properties
Globularity: 0.0647489	Sterimol/B1: 2.20629	Sterimol/B2: 5.18646	Sterimol/B3: 5.18876
Sterimol/B4: 5.62187	Sterimol/L: 18.6451

Surface and Volume Properties
Accessible surface: 610.448	Positive charged surface: 357.073	Negative charged surface: 253.375	Volume: 329.75
Hydrophobic surface: 491.334	Hydrophilic surface: 119.114

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.