MMsINC Database Search


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MMsINC code: MMs00655911

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1Nc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2/c1-14-7-9-16(10-8-14)20-17-13-18(22)21(19(17)23)12-11-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8888 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.96928	SlogP: 2.77709	Reactive groups: 0

Topological Properties
Globularity: 0.0405519	Sterimol/B1: 2.92232	Sterimol/B2: 3.08012	Sterimol/B3: 3.6799
Sterimol/B4: 7.22369	Sterimol/L: 18.0744

Surface and Volume Properties
Accessible surface: 583.785	Positive charged surface: 342.847	Negative charged surface: 240.938	Volume: 311.625
Hydrophobic surface: 504.492	Hydrophilic surface: 79.293

Pharmacophoric Properties
Hydrogen bond donors: 1	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.