MMsINC Database Search


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MMsINC code: MMs00630726

Type: Neutral
Formula: C₁₅H₂₁NO

SMILES:

O=C(NC1CCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C15H21NO/c1-11-8-9-12(2)14(10-11)15(17)16-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3839 kcal/mol

Physical Properties
Molecular Weight: 231.339 g/mol	logS: -3.94999	SlogP: 3.36594	Reactive groups: 0

Topological Properties
Globularity: 0.0655064	Sterimol/B1: 2.03784	Sterimol/B2: 3.21295	Sterimol/B3: 3.74939
Sterimol/B4: 7.58255	Sterimol/L: 14.3479

Surface and Volume Properties
Accessible surface: 490.465	Positive charged surface: 342.333	Negative charged surface: 148.133	Volume: 250.875
Hydrophobic surface: 466.204	Hydrophilic surface: 24.261

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.