MMsINC Database Search


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MMsINC code: MMs02707972

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C\c1cc(n(C)c1C)C)c1ccccc1

InChI:

InChI=1/C22H20N2O/c1-15-13-17(16(2)23(15)3)14-20-19-11-7-8-12-21(19)24(22(20)25)18-9-5-4-6-10-18/h4-14H,1-3H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.161 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.67456	SlogP: 5.22004	Reactive groups: 0

Topological Properties
Globularity: 0.080848	Sterimol/B1: 2.45461	Sterimol/B2: 3.13299	Sterimol/B3: 5.07511
Sterimol/B4: 9.05273	Sterimol/L: 14.1213

Surface and Volume Properties
Accessible surface: 595.398	Positive charged surface: 363.409	Negative charged surface: 231.989	Volume: 336.375
Hydrophobic surface: 566.28	Hydrophilic surface: 29.118

Pharmacophoric Properties
Hydrogen bond donors: 0	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.