MMsINC Database Search


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MMsINC code: MMs02020865

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O/c1-14-5-4-6-16(11-14)21(24)22-13-15-9-10-20-18(12-15)17-7-2-3-8-19(17)23-20/h4-6,9-12,23H,2-3,7-8,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4084 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.15154	SlogP: 4.55146	Reactive groups: 0

Topological Properties
Globularity: 0.0651056	Sterimol/B1: 3.44517	Sterimol/B2: 3.68908	Sterimol/B3: 4.55477
Sterimol/B4: 5.845	Sterimol/L: 18.5836

Surface and Volume Properties
Accessible surface: 604.776	Positive charged surface: 399.408	Negative charged surface: 199.877	Volume: 325
Hydrophobic surface: 529.927	Hydrophilic surface: 74.849

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.