MMsINC Database Search


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MMsINC code: MMs02641108

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-13-12-17(16-10-6-7-11-18(16)20-13)19(22)21-14(2)15-8-4-3-5-9-15/h3-12,14H,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7931 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.52805	SlogP: 4.12972	Reactive groups: 0

Topological Properties
Globularity: 0.0639983	Sterimol/B1: 1.969	Sterimol/B2: 3.59752	Sterimol/B3: 3.76656
Sterimol/B4: 8.62694	Sterimol/L: 15.6968

Surface and Volume Properties
Accessible surface: 550.969	Positive charged surface: 314.341	Negative charged surface: 231.586	Volume: 296
Hydrophobic surface: 489.872	Hydrophilic surface: 61.097

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.