MMsINC Database Search


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MMsINC code: MMs03186904

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OCC1CCCCC1NCc1ccccc1

InChI:

InChI=1/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8191 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.26854	SlogP: 2.5937	Reactive groups: 0

Topological Properties
Globularity: 0.0694624	Sterimol/B1: 2.56525	Sterimol/B2: 3.73411	Sterimol/B3: 4.43442
Sterimol/B4: 5.28488	Sterimol/L: 14.1556

Surface and Volume Properties
Accessible surface: 467.985	Positive charged surface: 329.357	Negative charged surface: 138.628	Volume: 239.25
Hydrophobic surface: 406.983	Hydrophilic surface: 61.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03186905
PUBCHEM-ZINC04975493