MMsINC Database Search


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MMsINC code: MMs00227390

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C1CC(Nc2c1c1c(cc2)cccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H21NO/c1-14(2)15-7-9-17(10-8-15)20-13-21(24)22-18-6-4-3-5-16(18)11-12-19(22)23-20/h3-12,14,20,23H,13H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.118 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.66715	SlogP: 5.7983	Reactive groups: 0

Topological Properties
Globularity: 0.184657	Sterimol/B1: 3.34199	Sterimol/B2: 3.67138	Sterimol/B3: 5.50677
Sterimol/B4: 6.33706	Sterimol/L: 14.0133

Surface and Volume Properties
Accessible surface: 559.685	Positive charged surface: 341.71	Negative charged surface: 211.272	Volume: 321.5
Hydrophobic surface: 469.073	Hydrophilic surface: 90.612

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

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Ions/Tautomers related molecules: no related molecules available.