MMsINC Database Search


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MMsINC code: MMs03156261

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C(=O)c1c2cc(ccc2n(C)c1C)C)CC

InChI:

InChI=1/C14H17NO2/c1-5-17-14(16)13-10(3)15(4)12-7-6-9(2)8-11(12)13/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2238 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.06504	SlogP: 3.33104	Reactive groups: 0

Topological Properties
Globularity: 0.0690599	Sterimol/B1: 2.09173	Sterimol/B2: 4.15855	Sterimol/B3: 4.68754
Sterimol/B4: 6.87818	Sterimol/L: 13.0719

Surface and Volume Properties
Accessible surface: 481.25	Positive charged surface: 313.271	Negative charged surface: 162.226	Volume: 240.5
Hydrophobic surface: 420.112	Hydrophilic surface: 61.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.