MMsINC Database Search


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MMsINC code: MMs00003433

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9935 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.68323	SlogP: 2.8551	Reactive groups: 0

Topological Properties
Globularity: 0.0649996	Sterimol/B1: 2.17811	Sterimol/B2: 2.37914	Sterimol/B3: 4.09393
Sterimol/B4: 6.8725	Sterimol/L: 12.0608

Surface and Volume Properties
Accessible surface: 449.334	Positive charged surface: 285.155	Negative charged surface: 164.179	Volume: 238.375
Hydrophobic surface: 325.638	Hydrophilic surface: 123.696

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.