MMsINC Database Search


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MMsINC code: MMs03923799

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC1N2C(CCC1)c1[nH]c3c(c1CC2C(O)=O)cccc3

InChI:

InChI=1/C16H18N2O3/c19-14-7-3-6-12-15-10(8-13(16(20)21)18(12)14)9-4-1-2-5-11(9)17-15/h1-2,4-5,12-14,17,19H,3,6-8H2,(H,20,21)/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8141 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.3112	SlogP: 2.11807	Reactive groups: 0

Topological Properties
Globularity: 0.0525294	Sterimol/B1: 2.85097	Sterimol/B2: 3.35535	Sterimol/B3: 4.41382
Sterimol/B4: 5.77026	Sterimol/L: 13.7134

Surface and Volume Properties
Accessible surface: 484.551	Positive charged surface: 325.285	Negative charged surface: 153.083	Volume: 263.625
Hydrophobic surface: 359.116	Hydrophilic surface: 125.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.