MMsINC Database Search


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MMsINC code: MMs01837235

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)cc(OC)c1

InChI:

InChI=1/C19H18N2O3/c1-23-14-9-13(10-15(11-14)24-2)20-17-16-7-3-5-12-6-4-8-21(18(12)16)19(17)22/h3,5,7,9-11H,4,6,8H2,1-2H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.457 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.33976	SlogP: 3.11737	Reactive groups: 0

Topological Properties
Globularity: 0.0890763	Sterimol/B1: 2.08598	Sterimol/B2: 2.38887	Sterimol/B3: 5.27604
Sterimol/B4: 6.98733	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 551.424	Positive charged surface: 397.619	Negative charged surface: 153.804	Volume: 304.625
Hydrophobic surface: 465.92	Hydrophilic surface: 85.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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.