MMsINC Database Search


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MMsINC code: MMs00806652

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1c2c(nc(cc2)C)ccc1

InChI:

InChI=1/C19H18N2O2/c1-3-23-15-7-4-6-14(12-15)19(22)21-18-9-5-8-17-16(18)11-10-13(2)20-17/h4-12H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4673 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.63439	SlogP: 4.19422	Reactive groups: 0

Topological Properties
Globularity: 0.02093	Sterimol/B1: 2.53341	Sterimol/B2: 3.8195	Sterimol/B3: 4.86853
Sterimol/B4: 5.15718	Sterimol/L: 19.0925

Surface and Volume Properties
Accessible surface: 580.597	Positive charged surface: 348.379	Negative charged surface: 226.538	Volume: 304.5
Hydrophobic surface: 497.395	Hydrophilic surface: 83.202

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.