MMsINC Database Search


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MMsINC code: MMs02219040

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O(C(N1CCCCC1)c1ccccc1)CCCC

InChI:

InChI=1/C16H25NO/c1-2-3-14-18-16(15-10-6-4-7-11-15)17-12-8-5-9-13-17/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4872 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -3.07805	SlogP: 4.0833	Reactive groups: 0

Topological Properties
Globularity: 0.175278	Sterimol/B1: 3.72479	Sterimol/B2: 4.15983	Sterimol/B3: 4.17488
Sterimol/B4: 7.92999	Sterimol/L: 13.1048

Surface and Volume Properties
Accessible surface: 520.503	Positive charged surface: 381.018	Negative charged surface: 139.485	Volume: 277.875
Hydrophobic surface: 488.214	Hydrophilic surface: 32.289

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.