MMsINC Database Search


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MMsINC code: MMs00880709

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

OCC[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H16N2O/c15-8-7-13-6-5-10-9-14-12-4-2-1-3-11(10)12/h1-4,9,13-15H,5-8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.644 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.24982	SlogP: 0.26607	Reactive groups: 0

Topological Properties
Globularity: 0.0519489	Sterimol/B1: 2.57026	Sterimol/B2: 3.00977	Sterimol/B3: 3.12269
Sterimol/B4: 6.79151	Sterimol/L: 13.9254

Surface and Volume Properties
Accessible surface: 454.423	Positive charged surface: 333.281	Negative charged surface: 116.436	Volume: 219
Hydrophobic surface: 329.09	Hydrophilic surface: 125.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00880708
CHEMDIV-ZINC02486922