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MMsINC code: MMs02649214

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CCc1ccccc1)C

InChI:

InChI=1/C14H20N2O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2145 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.51619	SlogP: -0.02393	Reactive groups: 0

Topological Properties
Globularity: 0.0603301	Sterimol/B1: 2.52028	Sterimol/B2: 3.08025	Sterimol/B3: 3.56723
Sterimol/B4: 5.04175	Sterimol/L: 16.2206

Surface and Volume Properties
Accessible surface: 486.393	Positive charged surface: 347.527	Negative charged surface: 138.866	Volume: 255.75
Hydrophobic surface: 422.99	Hydrophilic surface: 63.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02649213
PUBCHEM-ZINC00277669