MMsINC Database Search


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MMsINC code: MMs00074421

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC1(CC[NH+](CC1CC)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3497 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.29877	SlogP: 1.1303	Reactive groups: 0

Topological Properties
Globularity: 0.175695	Sterimol/B1: 2.39443	Sterimol/B2: 3.47251	Sterimol/B3: 4.08174
Sterimol/B4: 7.51445	Sterimol/L: 13.0844

Surface and Volume Properties
Accessible surface: 448.945	Positive charged surface: 344.493	Negative charged surface: 104.453	Volume: 244.5
Hydrophobic surface: 367.472	Hydrophilic surface: 81.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00074420
ASINEX-ZINC00098378