MMsINC Database Search


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MMsINC code: MMs00334888

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C19H18N2O2/c1-23-17-9-6-14(7-10-17)8-11-19(22)21-16-12-15-4-2-3-5-18(15)20-13-16/h2-7,9-10,12-13H,8,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.568 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.93718	SlogP: 3.81467	Reactive groups: 0

Topological Properties
Globularity: 0.0271381	Sterimol/B1: 2.8268	Sterimol/B2: 3.78856	Sterimol/B3: 3.9092
Sterimol/B4: 4.53032	Sterimol/L: 20.4853

Surface and Volume Properties
Accessible surface: 585.16	Positive charged surface: 386.044	Negative charged surface: 193.552	Volume: 304.625
Hydrophobic surface: 508.459	Hydrophilic surface: 76.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.