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MMsINC code: MMs00003461

Type: Ionized
Formula: C₁₃H₁₅N₂O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])C

InChI:

InChI=1/C13H14N2O/c1-9(14)13(16)15-12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,14H2,1H3,(H,15,16)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2795 kcal/mol

Physical Properties
Molecular Weight: 215.276 g/mol	logS: -3.45903	SlogP: 1.4087	Reactive groups: 0

Topological Properties
Globularity: 0.0292812	Sterimol/B1: 2.3596	Sterimol/B2: 3.67637	Sterimol/B3: 3.72142
Sterimol/B4: 4.81654	Sterimol/L: 14.4371

Surface and Volume Properties
Accessible surface: 447.461	Positive charged surface: 277.976	Negative charged surface: 158.669	Volume: 222
Hydrophobic surface: 327.983	Hydrophilic surface: 119.478

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:

MMs00003460
ACROSORGANICS-ZINC00057184