MMsINC Database Search


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MMsINC code: MMs01362889

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(CC(=O)\C=C/1\N(c2c(cccc2)C\1(C)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C23H22N2O2/c1-23(2)18-10-4-5-11-19(18)25(3)21(23)14-17(26)15-27-20-12-6-8-16-9-7-13-24-22(16)20/h4-14H,15H2,1-3H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.466 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.23568	SlogP: 4.4942	Reactive groups: 1

Topological Properties
Globularity: 0.0212558	Sterimol/B1: 2.35499	Sterimol/B2: 3.71783	Sterimol/B3: 4.81442
Sterimol/B4: 6.27789	Sterimol/L: 19.0555

Surface and Volume Properties
Accessible surface: 637.7	Positive charged surface: 415.685	Negative charged surface: 216.32	Volume: 356.875
Hydrophobic surface: 572.066	Hydrophilic surface: 65.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.