MMsINC Database Search


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MMsINC code: MMs03021262

Type: Neutral
Formula: C₁₄H₂₃NO

SMILES:

OC(C(CN(C)C)c1ccccc1)(CC)C

InChI:

InChI=1/C14H23NO/c1-5-14(2,16)13(11-15(3)4)12-9-7-6-8-10-12/h6-10,13,16H,5,11H2,1-4H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2598 kcal/mol

Physical Properties
Molecular Weight: 221.344 g/mol	logS: -1.84601	SlogP: 2.4928	Reactive groups: 0

Topological Properties
Globularity: 0.24139	Sterimol/B1: 2.26276	Sterimol/B2: 3.21714	Sterimol/B3: 4.19341
Sterimol/B4: 7.45618	Sterimol/L: 12.2306

Surface and Volume Properties
Accessible surface: 450.09	Positive charged surface: 332.805	Negative charged surface: 117.285	Volume: 249
Hydrophobic surface: 392.712	Hydrophilic surface: 57.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03021263
PUBCHEM-ZINC03609200