MMsINC Database Search


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MMsINC code: MMs02842572

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C14H18N2O2/c1-16(2)7-8-18-14(17)9-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,15H,7-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4346 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -1.99148	SlogP: 0.39807	Reactive groups: 1

Topological Properties
Globularity: 0.0586181	Sterimol/B1: 3.13718	Sterimol/B2: 3.16998	Sterimol/B3: 3.66978
Sterimol/B4: 6.47622	Sterimol/L: 15.3443

Surface and Volume Properties
Accessible surface: 507.222	Positive charged surface: 379.623	Negative charged surface: 123.977	Volume: 257.25
Hydrophobic surface: 376.74	Hydrophilic surface: 130.482

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

MMs02842571
PUBCHEM-ZINC02000240