MMsINC Database Search


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MMsINC code: MMs01067503

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H22N2O/c1-14-10-11-15(2)19(12-14)22-20(23)9-5-6-16-13-21-18-8-4-3-7-17(16)18/h3-4,7-8,10-13,21H,5-6,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6039 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.42432	SlogP: 4.74611	Reactive groups: 0

Topological Properties
Globularity: 0.0865032	Sterimol/B1: 1.969	Sterimol/B2: 4.59713	Sterimol/B3: 4.66464
Sterimol/B4: 7.74827	Sterimol/L: 16.9654

Surface and Volume Properties
Accessible surface: 602.696	Positive charged surface: 378.21	Negative charged surface: 219.511	Volume: 319.375
Hydrophobic surface: 525.899	Hydrophilic surface: 76.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.