MMsINC Database Search


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MMsINC code: MMs00801705

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1C(C[NH+](CC1C)CCOc1ccccc1)C

InChI:

InChI=1/C14H21NO2/c1-12-10-15(11-13(2)17-12)8-9-16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3073 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.25466	SlogP: 0.7575	Reactive groups: 0

Topological Properties
Globularity: 0.139245	Sterimol/B1: 2.36867	Sterimol/B2: 2.78663	Sterimol/B3: 5.18224
Sterimol/B4: 6.3826	Sterimol/L: 14.5859

Surface and Volume Properties
Accessible surface: 491.556	Positive charged surface: 362.928	Negative charged surface: 128.628	Volume: 255.75
Hydrophobic surface: 427.723	Hydrophilic surface: 63.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00801704
CHEMBRIDGE-ZINC04845333