MMsINC Database Search


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MMsINC code: MMs00834372

Type: Ionized
Formula: C₁₉H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

InChI=1/C19H18N2O2/c1-11-8-12(2)18-16(9-11)17(10-13(3)20-18)21-15-6-4-14(5-7-15)19(22)23/h4-10H,1-3H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9742 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -4.77137	SlogP: 3.26716	Reactive groups: 0

Topological Properties
Globularity: 0.0511578	Sterimol/B1: 2.10688	Sterimol/B2: 3.19704	Sterimol/B3: 3.61629
Sterimol/B4: 9.45483	Sterimol/L: 16.4754

Surface and Volume Properties
Accessible surface: 571.14	Positive charged surface: 321.275	Negative charged surface: 243.547	Volume: 301.5
Hydrophobic surface: 461.709	Hydrophilic surface: 109.431

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:

MMs00834371
CHEMDIV-ZINC00135927