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MMsINC code: MMs03954906

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCCC(=O)[O-]

InChI:

InChI=1/C19H20N2O3/c1-2-21-16-7-4-3-6-14(16)15-12-13(10-11-17(15)21)20-18(22)8-5-9-19(23)24/h3-4,6-7,10-12H,2,5,8-9H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0113 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -4.16667	SlogP: 2.9395	Reactive groups: 0

Topological Properties
Globularity: 0.0154669	Sterimol/B1: 2.10666	Sterimol/B2: 2.54864	Sterimol/B3: 3.44551
Sterimol/B4: 8.16616	Sterimol/L: 18.3329

Surface and Volume Properties
Accessible surface: 591.93	Positive charged surface: 338.498	Negative charged surface: 242.316	Volume: 316.875
Hydrophobic surface: 428.944	Hydrophilic surface: 162.986

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

search links for this molecule:

Parent related molecule:

MMs03954905
VITASM-ZINC04674585