MMsINC Database Search


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MMsINC code: MMs02827796

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc2c(cc1OC)cncc2Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N2O2/c1-22(2)17-7-5-14(6-8-17)9-15-12-21-13-16-10-19(23-3)20(24-4)11-18(15)16/h5-8,10-13H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.775 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.83572	SlogP: 3.90877	Reactive groups: 0

Topological Properties
Globularity: 0.148839	Sterimol/B1: 2.84802	Sterimol/B2: 5.33566	Sterimol/B3: 5.44648
Sterimol/B4: 5.62277	Sterimol/L: 15.8632

Surface and Volume Properties
Accessible surface: 577.988	Positive charged surface: 466.268	Negative charged surface: 102.164	Volume: 328.25
Hydrophobic surface: 543.989	Hydrophilic surface: 33.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.