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MMsINC code: MMs03023671

Type: Neutral
Formula: C₁₃H₂₁NO

SMILES:

O(C)c1ccccc1CC(NC(C)C)C

InChI:

InChI=1/C13H21NO/c1-10(2)14-11(3)9-12-7-5-6-8-13(12)15-4/h5-8,10-11,14H,9H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3884 kcal/mol

Physical Properties
Molecular Weight: 207.317 g/mol	logS: -2.21886	SlogP: 2.62417	Reactive groups: 0

Topological Properties
Globularity: 0.273276	Sterimol/B1: 3.61726	Sterimol/B2: 3.62524	Sterimol/B3: 4.45056
Sterimol/B4: 5.90849	Sterimol/L: 11.6094

Surface and Volume Properties
Accessible surface: 452.691	Positive charged surface: 330.975	Negative charged surface: 121.715	Volume: 235
Hydrophobic surface: 383.313	Hydrophilic surface: 69.378

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

MMs03023672
PUBCHEM-ZINC03619106