MMsINC Database Search


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MMsINC code: MMs00773427

Type: Neutral
Formula: C₂₂H₂₅NO

SMILES:

O=C(N1CC(CC(C1)C)C)\C(=C\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C22H25NO/c1-17-13-18(2)16-23(15-17)22(24)21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,14,17-18H,13,15-16H2,1-2H3/b21-14-/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2555 kcal/mol

Physical Properties
Molecular Weight: 319.448 g/mol	logS: -4.86602	SlogP: 4.7317	Reactive groups: 0

Topological Properties
Globularity: 0.306706	Sterimol/B1: 2.03842	Sterimol/B2: 3.20501	Sterimol/B3: 6.82871
Sterimol/B4: 7.00644	Sterimol/L: 14.3384

Surface and Volume Properties
Accessible surface: 571.921	Positive charged surface: 364.002	Negative charged surface: 207.92	Volume: 344.25
Hydrophobic surface: 513.741	Hydrophilic surface: 58.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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.