MMsINC Database Search


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MMsINC code: MMs02848692

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1c(c(nc1CN(C(=O)C)C)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1008 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.86909	SlogP: 4.2533	Reactive groups: 0

Topological Properties
Globularity: 0.103619	Sterimol/B1: 2.64088	Sterimol/B2: 4.93167	Sterimol/B3: 5.05379
Sterimol/B4: 6.91449	Sterimol/L: 13.8345

Surface and Volume Properties
Accessible surface: 563.153	Positive charged surface: 362.061	Negative charged surface: 201.092	Volume: 308.5
Hydrophobic surface: 505.355	Hydrophilic surface: 57.798

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.