MMsINC Database Search


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MMsINC code: MMs01197072

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCCC)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H24N2O/c1-3-12-22-21(24)13-18(16-10-8-15(2)9-11-16)19-14-23-20-7-5-4-6-17(19)20/h4-11,14,18,23H,3,12-13H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5329 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.40966	SlogP: 4.52452	Reactive groups: 0

Topological Properties
Globularity: 0.124501	Sterimol/B1: 2.85621	Sterimol/B2: 3.88933	Sterimol/B3: 4.39878
Sterimol/B4: 9.40573	Sterimol/L: 16.9567

Surface and Volume Properties
Accessible surface: 616.766	Positive charged surface: 401.604	Negative charged surface: 212.817	Volume: 336.75
Hydrophobic surface: 522.566	Hydrophilic surface: 94.2

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.