MMsINC Database Search


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MMsINC code: MMs00083682

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)N1c2c(cccc2)C(CC1(C)C)C

InChI:

InChI=1/C19H28N2O/c1-14-13-19(2,3)21(17-12-8-7-11-16(14)17)18(22)20-15-9-5-4-6-10-15/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.976 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.34862	SlogP: 4.8211	Reactive groups: 0

Topological Properties
Globularity: 0.0980381	Sterimol/B1: 2.36845	Sterimol/B2: 5.49503	Sterimol/B3: 5.51387
Sterimol/B4: 5.61724	Sterimol/L: 14.8278

Surface and Volume Properties
Accessible surface: 542.927	Positive charged surface: 381.686	Negative charged surface: 161.241	Volume: 316.375
Hydrophobic surface: 475.949	Hydrophilic surface: 66.978

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.