MMsINC Database Search


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MMsINC code: MMs02651759

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OCC1[NH+](CCCC1)Cc1ccccc1C

InChI:

InChI=1/C14H21NO/c1-12-6-2-3-7-13(12)10-15-9-5-4-8-14(15)11-16/h2-3,6-7,14,16H,4-5,8-11H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7322 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.25747	SlogP: 1.19112	Reactive groups: 0

Topological Properties
Globularity: 0.178204	Sterimol/B1: 2.64128	Sterimol/B2: 2.71255	Sterimol/B3: 4.54233
Sterimol/B4: 6.45611	Sterimol/L: 12.5337

Surface and Volume Properties
Accessible surface: 444.871	Positive charged surface: 337.654	Negative charged surface: 107.217	Volume: 243.875
Hydrophobic surface: 405.244	Hydrophilic surface: 39.627

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:

MMs02651758
PUBCHEM-ZINC00300397