MMsINC Database Search


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MMsINC code: MMs00139863

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C(C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H17NO/c17-15(11-6-2-1-3-7-11)13-10-16-14-9-5-4-8-12(13)14/h4-5,8-11,16H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7218 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.83421	SlogP: 3.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0645585	Sterimol/B1: 2.41745	Sterimol/B2: 2.99964	Sterimol/B3: 3.60087
Sterimol/B4: 5.66952	Sterimol/L: 14.6034

Surface and Volume Properties
Accessible surface: 452.088	Positive charged surface: 284.799	Negative charged surface: 161.446	Volume: 235.875
Hydrophobic surface: 388.3	Hydrophilic surface: 63.788

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.