MMsINC Database Search


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MMsINC code: MMs00482818

Type: Ionized
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O(C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)CC=C

InChI:

InChI=1/C14H16N2O2/c1-2-7-18-14(17)12(15)8-10-9-16-13-6-4-3-5-11(10)13/h2-6,9,12,16H,1,7-8,15H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6693 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -2.28118	SlogP: 1.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0763032	Sterimol/B1: 3.01355	Sterimol/B2: 3.16489	Sterimol/B3: 3.74389
Sterimol/B4: 6.29206	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 503.329	Positive charged surface: 323.359	Negative charged surface: 177.185	Volume: 249.75
Hydrophobic surface: 311.107	Hydrophilic surface: 192.222

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

MMs00482817
BACHEM-ZINC02244317