MMsINC Database Search


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MMsINC code: MMs02871313

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCCCC)CCc1ccccc1

InChI:

InChI=1/C14H21NO/c1-2-3-7-12-15-14(16)11-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7457 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -3.03382	SlogP: 2.92557	Reactive groups: 0

Topological Properties
Globularity: 0.0386392	Sterimol/B1: 2.799	Sterimol/B2: 3.62148	Sterimol/B3: 3.62218
Sterimol/B4: 3.79351	Sterimol/L: 18.3637

Surface and Volume Properties
Accessible surface: 513.066	Positive charged surface: 359.246	Negative charged surface: 153.82	Volume: 245.25
Hydrophobic surface: 440.784	Hydrophilic surface: 72.282

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.