MMsINC Database Search


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MMsINC code: MMs02263322

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CCCC1[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13(12)15/h2-4,6-7,10,12-15H,5,8-9H2,1H3/p+1/t10-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2693 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.97981	SlogP: 1.3199	Reactive groups: 0

Topological Properties
Globularity: 0.150195	Sterimol/B1: 2.01586	Sterimol/B2: 2.72933	Sterimol/B3: 4.60411
Sterimol/B4: 6.65087	Sterimol/L: 13.072

Surface and Volume Properties
Accessible surface: 444.456	Positive charged surface: 315.454	Negative charged surface: 129.001	Volume: 228.75
Hydrophobic surface: 380.901	Hydrophilic surface: 63.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02263321
NCID-ZINC01613139