MMsINC Database Search


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MMsINC code: MMs02420870

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(C(N(C)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c1-22(19-15-9-4-10-16-19)20(17-11-5-2-6-12-17)21(23)18-13-7-3-8-14-18/h2-16,20-21,23H,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.477 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.64555	SlogP: 4.7887	Reactive groups: 0

Topological Properties
Globularity: 0.211271	Sterimol/B1: 2.48211	Sterimol/B2: 2.60119	Sterimol/B3: 5.70168
Sterimol/B4: 8.20078	Sterimol/L: 14.6918

Surface and Volume Properties
Accessible surface: 531.22	Positive charged surface: 326.942	Negative charged surface: 204.278	Volume: 318.625
Hydrophobic surface: 509.136	Hydrophilic surface: 22.084

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

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.