MMsINC Database Search


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MMsINC code: MMs01525001

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O2/c1-13-11-16(15-8-4-5-9-17(15)21-13)19(22)20-12-14-7-3-6-10-18(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)=80.2363 kcal/mol

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

Topological Properties
Globularity: 0.117805	Sterimol/B1: 2.10051	Sterimol/B2: 3.81074	Sterimol/B3: 5.76156
Sterimol/B4: 8.28469	Sterimol/L: 16.1313

Surface and Volume Properties
Accessible surface: 569.281	Positive charged surface: 365.159	Negative charged surface: 199.08	Volume: 303.125
Hydrophobic surface: 515.04	Hydrophilic surface: 54.241

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.