MMsINC Database Search


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MMsINC code: MMs00840202

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1CCC([NH2+]Cc2ccc(O)cc2)CC1(C)C

InChI:

InChI=1/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1693 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.08848	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.0916725	Sterimol/B1: 2.31697	Sterimol/B2: 2.85213	Sterimol/B3: 4.94248
Sterimol/B4: 5.26689	Sterimol/L: 15.1661

Surface and Volume Properties
Accessible surface: 487.92	Positive charged surface: 353.538	Negative charged surface: 134.382	Volume: 254
Hydrophobic surface: 374.034	Hydrophilic surface: 113.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00840201
CHEMDIV-ZINC00210036