MMsINC Database Search


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MMsINC code: MMs00803897

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCCc2c1cccc2)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C19H20N2O2/c1-2-18(22)20-16-11-9-15(10-12-16)19(23)21-13-5-7-14-6-3-4-8-17(14)21/h3-4,6,8-12H,2,5,7,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.882 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.04574	SlogP: 3.62807	Reactive groups: 0

Topological Properties
Globularity: 0.0458377	Sterimol/B1: 2.38914	Sterimol/B2: 3.40626	Sterimol/B3: 4.75659
Sterimol/B4: 5.49278	Sterimol/L: 18.2533

Surface and Volume Properties
Accessible surface: 562.968	Positive charged surface: 360.534	Negative charged surface: 202.434	Volume: 304.5
Hydrophobic surface: 473.444	Hydrophilic surface: 89.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.