MMsINC Database Search


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MMsINC code: MMs00488804

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(Nc1ccccc1)CCC1CCCCC1

InChI:

InChI=1/C15H21NO/c17-15(16-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2393 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -4.78538	SlogP: 3.9856	Reactive groups: 0

Topological Properties
Globularity: 0.0291196	Sterimol/B1: 2.69923	Sterimol/B2: 3.34683	Sterimol/B3: 3.47933
Sterimol/B4: 4.28383	Sterimol/L: 16.5293

Surface and Volume Properties
Accessible surface: 493.455	Positive charged surface: 349.054	Negative charged surface: 144.401	Volume: 248.25
Hydrophobic surface: 451.01	Hydrophilic surface: 42.445

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

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.