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MMsINC code: MMs00495396

Type: Ionized
Formula: C₁₄H₁₈NO₂+

SMILES:

Oc1ccccc1CC1[NH+]2CCC(CC2)C1=O

InChI:

InChI=1/C14H17NO2/c16-13-4-2-1-3-11(13)9-12-14(17)10-5-7-15(12)8-6-10/h1-4,10,12,16H,5-9H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0707 kcal/mol

Physical Properties
Molecular Weight: 232.303 g/mol	logS: -1.72051	SlogP: 0.18087	Reactive groups: 0

Topological Properties
Globularity: 0.189387	Sterimol/B1: 2.43738	Sterimol/B2: 3.58962	Sterimol/B3: 4.73456
Sterimol/B4: 5.64682	Sterimol/L: 12.2049

Surface and Volume Properties
Accessible surface: 436.359	Positive charged surface: 303.931	Negative charged surface: 132.428	Volume: 235
Hydrophobic surface: 343.323	Hydrophilic surface: 93.036

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:

MMs00495395
CHEMBLOCK-ZINC00086166