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MMsINC code: MMs00804206

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C(Nc1ncccc1)CCC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C13H18N2O3/c1-9(2)10(13(17)18)6-7-12(16)15-11-5-3-4-8-14-11/h3-5,8-10H,6-7H2,1-2H3,(H,17,18)(H,14,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5855 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.0942	SlogP: 0.8224	Reactive groups: 0

Topological Properties
Globularity: 0.0290166	Sterimol/B1: 2.84585	Sterimol/B2: 3.89325	Sterimol/B3: 4.19115
Sterimol/B4: 4.44856	Sterimol/L: 16.4033

Surface and Volume Properties
Accessible surface: 492.707	Positive charged surface: 307.478	Negative charged surface: 185.229	Volume: 246.25
Hydrophobic surface: 325.234	Hydrophilic surface: 167.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00804205
CHEMBRIDGE-ZINC04858068