MMsINC Database Search


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MMsINC code: MMs01289333

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NC(C)c1ccc(cc1)-c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H21NO/c1-16-7-6-10-21(15-16)22(24)23-17(2)18-11-13-20(14-12-18)19-8-4-3-5-9-19/h3-15,17H,1-2H3,(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7908 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.52642	SlogP: 5.24852	Reactive groups: 0

Topological Properties
Globularity: 0.0430144	Sterimol/B1: 2.27644	Sterimol/B2: 4.30138	Sterimol/B3: 4.90133
Sterimol/B4: 5.45003	Sterimol/L: 19.2862

Surface and Volume Properties
Accessible surface: 606.485	Positive charged surface: 319.068	Negative charged surface: 276.624	Volume: 332.375
Hydrophobic surface: 553.774	Hydrophilic surface: 52.711

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.