MMsINC Database Search


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MMsINC code: MMs03274881

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(NCCCCc1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6989 kcal/mol

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

Topological Properties
Globularity: 0.0387583	Sterimol/B1: 3.27084	Sterimol/B2: 3.29905	Sterimol/B3: 3.62068
Sterimol/B4: 3.62176	Sterimol/L: 18.362

Surface and Volume Properties
Accessible surface: 513.226	Positive charged surface: 359.406	Negative charged surface: 153.82	Volume: 246.375
Hydrophobic surface: 440.945	Hydrophilic surface: 72.281

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.