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MMsINC code: MMs00611064

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C(NCc1ncccc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H18N2O3/c17-13(16-9-10-5-3-4-8-15-10)11-6-1-2-7-12(11)14(18)19/h3-5,8,11-12H,1-2,6-7,9H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3952 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -1.77786	SlogP: 0.5205	Reactive groups: 0

Topological Properties
Globularity: 0.084248	Sterimol/B1: 2.55934	Sterimol/B2: 2.99933	Sterimol/B3: 3.87616
Sterimol/B4: 6.59901	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 479.093	Positive charged surface: 323.343	Negative charged surface: 155.75	Volume: 251.625
Hydrophobic surface: 372.635	Hydrophilic surface: 106.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00611063
CHEMBRIDGE-ZINC00375410