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MMsINC code: MMs01011475

Type: Ionized
Formula: C₂₁H₁₆N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)CC)n[nH]c2-c1ccccc1

InChI:

InChI=1/C21H17N3O2/c1-2-13-8-10-14(11-9-13)17-12-16(21(25)26)18-19(23-24-20(18)22-17)15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1626 kcal/mol

Physical Properties
Molecular Weight: 342.378 g/mol	logS: -7.65587	SlogP: 3.21777	Reactive groups: 0

Topological Properties
Globularity: 0.030389	Sterimol/B1: 2.8065	Sterimol/B2: 3.87131	Sterimol/B3: 4.25153
Sterimol/B4: 5.15663	Sterimol/L: 19.2817

Surface and Volume Properties
Accessible surface: 595.715	Positive charged surface: 316.014	Negative charged surface: 271.996	Volume: 327.75
Hydrophobic surface: 420.326	Hydrophilic surface: 175.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01011474
CHEMDIV-ZINC06749014