MMsINC Database Search


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MMsINC code: MMs00111866

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H20N2O2/c1-15-6-5-9-17(14-15)19(23)21-12-10-20(11-13-21)18(22)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.952 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.88226	SlogP: 2.59322	Reactive groups: 0

Topological Properties
Globularity: 0.0479271	Sterimol/B1: 2.04546	Sterimol/B2: 2.79721	Sterimol/B3: 4.02227
Sterimol/B4: 6.65029	Sterimol/L: 16.888

Surface and Volume Properties
Accessible surface: 565.452	Positive charged surface: 347.924	Negative charged surface: 217.528	Volume: 305.625
Hydrophobic surface: 497.473	Hydrophilic surface: 67.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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.