MMsINC Database Search


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MMsINC code: MMs02129281

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)C(\N=C\c1ccccc1)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H18N2O2/c1-23-19(22)18(20-12-14-7-3-2-4-8-14)11-15-13-21-17-10-6-5-9-16(15)17/h2-10,12-13,18,21H,11H2,1H3/b20-12+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9103 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.0132	SlogP: 3.37107	Reactive groups: 0

Topological Properties
Globularity: 0.165733	Sterimol/B1: 3.53248	Sterimol/B2: 3.68813	Sterimol/B3: 4.43778
Sterimol/B4: 7.2336	Sterimol/L: 14.0877

Surface and Volume Properties
Accessible surface: 553.502	Positive charged surface: 368.813	Negative charged surface: 181.91	Volume: 308.375
Hydrophobic surface: 463.755	Hydrophilic surface: 89.747

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.