MMsINC Database Search


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MMsINC code: MMs00481805

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

O(C)c1cc(ccc1)CC1CCCCC1[NH3+]

InChI:

InChI=1/C14H21NO/c1-16-13-7-4-5-11(10-13)9-12-6-2-3-8-14(12)15/h4-5,7,10,12,14H,2-3,6,8-9,15H2,1H3/p+1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0765 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.48296	SlogP: 2.03837	Reactive groups: 0

Topological Properties
Globularity: 0.130349	Sterimol/B1: 3.02472	Sterimol/B2: 3.14335	Sterimol/B3: 4.13389
Sterimol/B4: 5.20033	Sterimol/L: 13.8136

Surface and Volume Properties
Accessible surface: 471.633	Positive charged surface: 373.308	Negative charged surface: 98.3253	Volume: 243.625
Hydrophobic surface: 410.39	Hydrophilic surface: 61.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00481804
AURORAFEINCHEMIE-ZINC06780133