MMsINC Database Search


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MMsINC code: MMs03317439

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

Oc1cc(nc2c1cc(N1CCCCC1)cc2)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c23-20-14-19(15-7-3-1-4-8-15)21-18-10-9-16(13-17(18)20)22-11-5-2-6-12-22/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.45 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.68821	SlogP: 4.5977	Reactive groups: 0

Topological Properties
Globularity: 0.016273	Sterimol/B1: 2.8429	Sterimol/B2: 3.27915	Sterimol/B3: 3.60249
Sterimol/B4: 5.40977	Sterimol/L: 18.2917

Surface and Volume Properties
Accessible surface: 561.703	Positive charged surface: 353.67	Negative charged surface: 196.962	Volume: 308.625
Hydrophobic surface: 484.337	Hydrophilic surface: 77.366

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.