MMsINC Database Search


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MMsINC code: MMs00700883

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ccccc1

InChI:

InChI=1/C22H20N2O/c1-2-24-20-11-7-6-10-18(20)19-15-17(12-13-21(19)24)23-22(25)14-16-8-4-3-5-9-16/h3-13,15H,2,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2138 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.77414	SlogP: 5.26197	Reactive groups: 0

Topological Properties
Globularity: 0.0432549	Sterimol/B1: 3.04394	Sterimol/B2: 3.72953	Sterimol/B3: 4.39104
Sterimol/B4: 7.58139	Sterimol/L: 16.7983

Surface and Volume Properties
Accessible surface: 609.142	Positive charged surface: 360.54	Negative charged surface: 236.621	Volume: 336.25
Hydrophobic surface: 549.353	Hydrophilic surface: 59.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.