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MMsINC code: MMs02851745

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OC(CCc1ccccc1)C[NH2+]C(C)(C)C

InChI:

InChI=1/C14H23NO/c1-14(2,3)15-11-13(16)10-9-12-7-5-4-6-8-12/h4-8,13,15-16H,9-11H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0934 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.14332	SlogP: 1.34197	Reactive groups: 0

Topological Properties
Globularity: 0.08354	Sterimol/B1: 2.39558	Sterimol/B2: 2.603	Sterimol/B3: 4.57815
Sterimol/B4: 5.09859	Sterimol/L: 15.9328

Surface and Volume Properties
Accessible surface: 505.062	Positive charged surface: 353.002	Negative charged surface: 152.06	Volume: 257.375
Hydrophobic surface: 411.348	Hydrophilic surface: 93.714

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

MMs02851744
PUBCHEM-ZINC02015398