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MMsINC code: MMs02651078

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1(CCN(CC1(C)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO/c1-13(2)11-15(3)10-9-14(13,16)12-7-5-4-6-8-12/h4-8,16H,9-11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1428 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.00971	SlogP: 2.5474	Reactive groups: 0

Topological Properties
Globularity: 0.215509	Sterimol/B1: 2.20828	Sterimol/B2: 4.07683	Sterimol/B3: 4.08902
Sterimol/B4: 5.75859	Sterimol/L: 12.885

Surface and Volume Properties
Accessible surface: 427.413	Positive charged surface: 318.856	Negative charged surface: 108.556	Volume: 235.375
Hydrophobic surface: 371.083	Hydrophilic surface: 56.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02651079
PUBCHEM-ZINC00293201