MMsINC Database Search


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MMsINC code: MMs01976392

Type: Ionized
Formula: C₁₉H₁₈N₃O₂-

SMILES:

O=C([O-])c1cc2c(nc(cc2Nc2ccc(N(C)C)cc2)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-12-10-18(21-14-5-7-15(8-6-14)22(2)3)16-11-13(19(23)24)4-9-17(16)20-12/h4-11H,1-3H3,(H,20,21)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3308 kcal/mol

Physical Properties
Molecular Weight: 320.372 g/mol	logS: -4.06439	SlogP: 2.71632	Reactive groups: 0

Topological Properties
Globularity: 0.0467494	Sterimol/B1: 2.03072	Sterimol/B2: 2.79916	Sterimol/B3: 4.26107
Sterimol/B4: 10.0593	Sterimol/L: 16.557

Surface and Volume Properties
Accessible surface: 596.873	Positive charged surface: 373.869	Negative charged surface: 217.229	Volume: 315.625
Hydrophobic surface: 481.267	Hydrophilic surface: 115.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01976391
IFLAB-ZINC00151366