MMsINC Database Search


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MMsINC code: MMs02854059

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CCCC[NH3+])cc1

InChI:

InChI=1/C13H18N2O/c1-16-11-5-6-13-12(8-11)10(9-15-13)4-2-3-7-14/h5-6,8-9,15H,2-4,7,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.167 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.8307	SlogP: 1.74107	Reactive groups: 0

Topological Properties
Globularity: 0.0436383	Sterimol/B1: 2.556	Sterimol/B2: 2.97888	Sterimol/B3: 3.16931
Sterimol/B4: 7.65321	Sterimol/L: 14.5472

Surface and Volume Properties
Accessible surface: 486.103	Positive charged surface: 386.18	Negative charged surface: 94.5354	Volume: 236
Hydrophobic surface: 349.086	Hydrophilic surface: 137.017

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

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Parent related molecule:

MMs02854058
PUBCHEM-ZINC02018401