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MMsINC code: MMs00480339

Type: Ionized
Formula: C₁₆H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccc(nc1)N1CCCC1c1ccccc1

InChI:

InChI=1/C16H16N2O2/c19-16(20)13-8-9-15(17-11-13)18-10-4-7-14(18)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,14H,4,7,10H2,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4612 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -2.91554	SlogP: 1.8821	Reactive groups: 0

Topological Properties
Globularity: 0.166354	Sterimol/B1: 2.2987	Sterimol/B2: 3.30816	Sterimol/B3: 4.46653
Sterimol/B4: 7.80264	Sterimol/L: 13.4561

Surface and Volume Properties
Accessible surface: 493.517	Positive charged surface: 299.818	Negative charged surface: 193.699	Volume: 261.875
Hydrophobic surface: 391.365	Hydrophilic surface: 102.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00480338
AURORAFEINCHEMIE-ZINC06732263