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MMsINC code: MMs03163525

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O=C(NCCc1ccccc1)C1CC[NH2+]CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3543 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.64389	SlogP: 0.31867	Reactive groups: 0

Topological Properties
Globularity: 0.0481778	Sterimol/B1: 2.91037	Sterimol/B2: 3.79213	Sterimol/B3: 3.8353
Sterimol/B4: 3.84006	Sterimol/L: 16.3372

Surface and Volume Properties
Accessible surface: 502.65	Positive charged surface: 379.042	Negative charged surface: 123.609	Volume: 249.125
Hydrophobic surface: 404.908	Hydrophilic surface: 97.742

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:

MMs03163524
PUBCHEM-ZINC04725457