MMsINC Database Search


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MMsINC code: MMs01315729

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1cc(ccc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H15N3O/c24-14-7-5-6-13(12-14)19-21-16-9-2-1-8-15(16)20-22-17-10-3-4-11-18(17)23(19)20/h1-12,19,21,24H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7111 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.61623	SlogP: 4.4768	Reactive groups: 0

Topological Properties
Globularity: 0.165451	Sterimol/B1: 2.83786	Sterimol/B2: 3.44551	Sterimol/B3: 4.6517
Sterimol/B4: 8.26838	Sterimol/L: 13.6561

Surface and Volume Properties
Accessible surface: 532.476	Positive charged surface: 302.676	Negative charged surface: 229.8	Volume: 301.25
Hydrophobic surface: 435.5	Hydrophilic surface: 96.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.