MMsINC Database Search


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MMsINC code: MMs03037656

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

OCC[NH2+]CCCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H20N2O/c17-10-9-15-8-4-3-5-12-11-16-14-7-2-1-6-13(12)14/h1-2,6-7,11,15-17H,3-5,8-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1898 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.65336	SlogP: 1.04627	Reactive groups: 0

Topological Properties
Globularity: 0.0427878	Sterimol/B1: 2.56693	Sterimol/B2: 3.16501	Sterimol/B3: 3.23179
Sterimol/B4: 6.85935	Sterimol/L: 16.4529

Surface and Volume Properties
Accessible surface: 515.111	Positive charged surface: 388.264	Negative charged surface: 122.668	Volume: 253.25
Hydrophobic surface: 389.695	Hydrophilic surface: 125.416

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:

MMs03037655
PUBCHEM-ZINC03672157