MMsINC Database Search


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MMsINC code: MMs00321471

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OCCC[NH2+]C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H18N2O/c18-12-6-11-17-15(13-7-2-1-3-8-13)14-9-4-5-10-16-14/h1-5,7-10,15,17-18H,6,11-12H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7132 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -1.7629	SlogP: 1.2123	Reactive groups: 0

Topological Properties
Globularity: 0.140778	Sterimol/B1: 2.51179	Sterimol/B2: 3.38496	Sterimol/B3: 4.15035
Sterimol/B4: 9.52412	Sterimol/L: 13.6795

Surface and Volume Properties
Accessible surface: 510.423	Positive charged surface: 357.781	Negative charged surface: 152.642	Volume: 261.625
Hydrophobic surface: 441.096	Hydrophilic surface: 69.327

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

MMs00321470
ASINEX-ZINC04245021