MMsINC Database Search


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MMsINC code: MMs02341576

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OC1CCCCC1c1ccccc1N(C)C

InChI:

InChI=1/C14H21NO/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16/h3,5,7,9,12,14,16H,4,6,8,10H2,1-2H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1116 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.28871	SlogP: 2.7711	Reactive groups: 0

Topological Properties
Globularity: 0.21678	Sterimol/B1: 2.57266	Sterimol/B2: 2.692	Sterimol/B3: 4.71709
Sterimol/B4: 7.25639	Sterimol/L: 11.3999

Surface and Volume Properties
Accessible surface: 441.614	Positive charged surface: 354.977	Negative charged surface: 86.6367	Volume: 237.875
Hydrophobic surface: 412.643	Hydrophilic surface: 28.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.