MMsINC Database Search


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MMsINC code: MMs01372109

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C(=O)c1nc2c(cccc2)c(C)c1C)CC

InChI:

InChI=1/C14H15NO2/c1-4-17-14(16)13-10(3)9(2)11-7-5-6-8-12(11)15-13/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6856 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -3.46967	SlogP: 3.02834	Reactive groups: 0

Topological Properties
Globularity: 0.0196582	Sterimol/B1: 2.4224	Sterimol/B2: 2.598	Sterimol/B3: 4.18061
Sterimol/B4: 6.17951	Sterimol/L: 14.0753

Surface and Volume Properties
Accessible surface: 461.017	Positive charged surface: 292.119	Negative charged surface: 163.97	Volume: 231.375
Hydrophobic surface: 384.127	Hydrophilic surface: 76.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.