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MMsINC code: MMs02254191

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC(C1([NH2+]CC)CCCC1)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-2-15-14(10-6-7-11-14)13(16)12-8-4-3-5-9-12/h3-5,8-9,13,15-16H,2,6-7,10-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3397 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.18158	SlogP: 1.7116	Reactive groups: 0

Topological Properties
Globularity: 0.22634	Sterimol/B1: 2.44394	Sterimol/B2: 2.97981	Sterimol/B3: 4.26414
Sterimol/B4: 7.30034	Sterimol/L: 12.3333

Surface and Volume Properties
Accessible surface: 449.434	Positive charged surface: 319.613	Negative charged surface: 129.822	Volume: 245.5
Hydrophobic surface: 380.742	Hydrophilic surface: 68.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02254190
NCID-ZINC01601228