MMsINC Database Search


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MMsINC code: MMs00101490

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(C(=O)CC1Cc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO2/c1-13-6-8-17(9-7-13)20-18(21)12-16(19(20)22)11-15-5-3-4-14(2)10-15/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7498 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.43274	SlogP: 3.42561	Reactive groups: 0

Topological Properties
Globularity: 0.0629958	Sterimol/B1: 3.12766	Sterimol/B2: 3.20202	Sterimol/B3: 3.73575
Sterimol/B4: 6.78241	Sterimol/L: 16.7831

Surface and Volume Properties
Accessible surface: 548.969	Positive charged surface: 321.361	Negative charged surface: 227.607	Volume: 298.25
Hydrophobic surface: 489.979	Hydrophilic surface: 58.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.