MMsINC Database Search


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MMsINC code: MMs00532219

Type: Ionized
Formula: C₁₂H₁₅N₂O₂+

SMILES:

O=C1Nc2c(C=C1C[NH2+]CCO)cccc2

InChI:

InChI=1/C12H14N2O2/c15-6-5-13-8-10-7-9-3-1-2-4-11(9)14-12(10)16/h1-4,7,13,15H,5-6,8H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2114 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.76479	SlogP: -0.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0324268	Sterimol/B1: 2.73283	Sterimol/B2: 3.18433	Sterimol/B3: 3.60638
Sterimol/B4: 4.72414	Sterimol/L: 14.6316

Surface and Volume Properties
Accessible surface: 444.553	Positive charged surface: 317.158	Negative charged surface: 127.394	Volume: 216.875
Hydrophobic surface: 315.341	Hydrophilic surface: 129.212

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

MMs00532218
CHEMBLOCK-ZINC02492082