MMsINC Database Search


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MMsINC code: MMs01265668

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O3/c1-23-17-10-7-13(11-18(17)24-2)12-20-19(22)16-9-8-14-5-3-4-6-15(14)21-16/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)=94.4855 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.14113	SlogP: 3.4484	Reactive groups: 0

Topological Properties
Globularity: 0.121271	Sterimol/B1: 2.91711	Sterimol/B2: 3.06221	Sterimol/B3: 6.75993
Sterimol/B4: 7.12825	Sterimol/L: 16.7758

Surface and Volume Properties
Accessible surface: 607.328	Positive charged surface: 409.704	Negative charged surface: 192.236	Volume: 311.75
Hydrophobic surface: 516.839	Hydrophilic surface: 90.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.