MMsINC Database Search


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MMsINC code: MMs01683762

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(Cc2c3c(ccc2)cccc3)C(=O)N(C1C)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O2/c1-15-10-12-19(13-11-15)24-16(2)21(25)23(22(24)26)14-18-8-5-7-17-6-3-4-9-20(17)18/h3-13,16H,14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9421 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.19927	SlogP: 4.77192	Reactive groups: 0

Topological Properties
Globularity: 0.0843221	Sterimol/B1: 2.24777	Sterimol/B2: 3.61768	Sterimol/B3: 4.77228
Sterimol/B4: 7.22312	Sterimol/L: 18.2999

Surface and Volume Properties
Accessible surface: 601.346	Positive charged surface: 320.7	Negative charged surface: 269.812	Volume: 337.625
Hydrophobic surface: 523.698	Hydrophilic surface: 77.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.