MMsINC Database Search


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MMsINC code: MMs01612831

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1cccc(C)c1C

InChI:

InChI=1/C19H21NO/c1-13-7-5-11-16(14(13)2)19(21)20-18-12-6-9-15-8-3-4-10-17(15)18/h3-5,7-8,10-11,18H,6,9,12H2,1-2H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8336 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.14761	SlogP: 4.20631	Reactive groups: 0

Topological Properties
Globularity: 0.109104	Sterimol/B1: 3.4299	Sterimol/B2: 4.52953	Sterimol/B3: 4.60465
Sterimol/B4: 4.87866	Sterimol/L: 15.0011

Surface and Volume Properties
Accessible surface: 522.414	Positive charged surface: 326.09	Negative charged surface: 196.325	Volume: 291.875
Hydrophobic surface: 503.793	Hydrophilic surface: 18.621

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.