MMsINC Database Search


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MMsINC code: MMs00921193

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1ccccc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C24H20N2O/c1-17-14-18(2)16-20(15-17)26-23(13-12-19-8-4-3-5-9-19)25-22-11-7-6-10-21(22)24(26)27/h3-16H,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.599 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -7.13088	SlogP: 5.70724	Reactive groups: 0

Topological Properties
Globularity: 0.151291	Sterimol/B1: 2.22985	Sterimol/B2: 2.62866	Sterimol/B3: 7.23625
Sterimol/B4: 10.3921	Sterimol/L: 15.9529

Surface and Volume Properties
Accessible surface: 644.288	Positive charged surface: 364.743	Negative charged surface: 279.545	Volume: 359.375
Hydrophobic surface: 603.712	Hydrophilic surface: 40.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.