MMsINC Database Search


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MMsINC code: MMs00126480

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(c2cc(ccc2C)C)C(=O)CC1Cc1ccccc1

InChI:

InChI=1/C19H19NO2/c1-13-8-9-14(2)17(10-13)20-18(21)12-16(19(20)22)11-15-6-4-3-5-7-15/h3-10,16H,11-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6677 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.11929	SlogP: 3.42561	Reactive groups: 0

Topological Properties
Globularity: 0.179302	Sterimol/B1: 2.38501	Sterimol/B2: 3.69172	Sterimol/B3: 5.90243
Sterimol/B4: 6.83468	Sterimol/L: 14.6355

Surface and Volume Properties
Accessible surface: 534.042	Positive charged surface: 304.488	Negative charged surface: 229.553	Volume: 296.5
Hydrophobic surface: 481.214	Hydrophilic surface: 52.828

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.