MMsINC Database Search


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MMsINC code: MMs00879758

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O=C1N(C(=O)C2C1CC(CC2)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H19NO2/c1-12-9-10-15-16(11-12)19(22)20(18(15)21)17-8-4-6-13-5-2-3-7-14(13)17/h2-8,12,15-16H,9-11H2,1H3/t12-,15+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3998 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.50601	SlogP: 3.7654	Reactive groups: 0

Topological Properties
Globularity: 0.0872246	Sterimol/B1: 3.67553	Sterimol/B2: 4.12698	Sterimol/B3: 4.29588
Sterimol/B4: 5.75072	Sterimol/L: 14.9284

Surface and Volume Properties
Accessible surface: 508.445	Positive charged surface: 301.651	Negative charged surface: 198.057	Volume: 287.625
Hydrophobic surface: 430.831	Hydrophilic surface: 77.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.