MMsINC Database Search


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MMsINC code: MMs01819010

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O=C(N1c2c(cc(cc2)C)C(=CC1(C)C)C)\C=C\c1ccccc1

InChI:

InChI=1/C22H23NO/c1-16-10-12-20-19(14-16)17(2)15-22(3,4)23(20)21(24)13-11-18-8-6-5-7-9-18/h5-15H,1-4H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.093 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -5.84166	SlogP: 5.23692	Reactive groups: 0

Topological Properties
Globularity: 0.077736	Sterimol/B1: 1.969	Sterimol/B2: 3.32274	Sterimol/B3: 4.64816
Sterimol/B4: 9.87434	Sterimol/L: 15.5127

Surface and Volume Properties
Accessible surface: 581.003	Positive charged surface: 338.235	Negative charged surface: 242.768	Volume: 335.625
Hydrophobic surface: 522.128	Hydrophilic surface: 58.875

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.