MMsINC Database Search


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MMsINC code: MMs03520048

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(=O)C1N(C)C(c2[nH]c3c(c2C1)cccc3)C

InChI:

InChI=1/C14H16N2O2/c1-8-13-10(7-12(14(17)18)16(8)2)9-5-3-4-6-11(9)15-13/h3-6,8,12,15H,7H2,1-2H3,(H,17,18)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.213 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.20607	SlogP: 2.26547	Reactive groups: 0

Topological Properties
Globularity: 0.0463903	Sterimol/B1: 2.22415	Sterimol/B2: 2.53021	Sterimol/B3: 3.35646
Sterimol/B4: 7.39965	Sterimol/L: 12.8506

Surface and Volume Properties
Accessible surface: 448.963	Positive charged surface: 290.637	Negative charged surface: 153.345	Volume: 236.875
Hydrophobic surface: 326.638	Hydrophilic surface: 122.325

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.