MMsINC Database Search


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MMsINC code: MMs00371384

Type: Ionized
Formula: C₁₅H₁₇N₂O₂+

SMILES:

O1c2cc(ccc2OC1)CC[NH2+]Cc1ccncc1

InChI:

InChI=1/C15H16N2O2/c1-2-14-15(19-11-18-14)9-12(1)3-8-17-10-13-4-6-16-7-5-13/h1-2,4-7,9,17H,3,8,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0828 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -1.62732	SlogP: 1.38277	Reactive groups: 0

Topological Properties
Globularity: 0.0313642	Sterimol/B1: 2.55906	Sterimol/B2: 2.8025	Sterimol/B3: 3.40073
Sterimol/B4: 5.40129	Sterimol/L: 17.1242

Surface and Volume Properties
Accessible surface: 518.25	Positive charged surface: 383.809	Negative charged surface: 134.441	Volume: 258.375
Hydrophobic surface: 412.547	Hydrophilic surface: 105.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00371383
ASINEX-ZINC04797953