MMsINC Database Search


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MMsINC code: MMs03235992

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C20H17N3O/c1-2-19(24)20(23-18-13-6-5-12-17(18)21-22-23)16-11-7-9-14-8-3-4-10-15(14)16/h3-13,20H,2H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4728 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.23693	SlogP: 4.2485	Reactive groups: 1

Topological Properties
Globularity: 0.320068	Sterimol/B1: 1.969	Sterimol/B2: 3.27759	Sterimol/B3: 6.04454
Sterimol/B4: 9.49795	Sterimol/L: 13.3021

Surface and Volume Properties
Accessible surface: 548.134	Positive charged surface: 290.56	Negative charged surface: 249.287	Volume: 310.625
Hydrophobic surface: 463.868	Hydrophilic surface: 84.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.