MMsINC Database Search


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MMsINC code: MMs00842164

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O2/c1-13-10-17(16-8-3-4-9-18(16)21-13)19(22)20-12-14-6-5-7-15(11-14)23-2/h3-11H,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0195 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.25122	SlogP: 3.74822	Reactive groups: 0

Topological Properties
Globularity: 0.0626823	Sterimol/B1: 2.02085	Sterimol/B2: 3.9611	Sterimol/B3: 4.31583
Sterimol/B4: 8.25887	Sterimol/L: 17.3357

Surface and Volume Properties
Accessible surface: 575.231	Positive charged surface: 369.452	Negative charged surface: 200.737	Volume: 303.375
Hydrophobic surface: 510.888	Hydrophilic surface: 64.343

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.