MMsINC Database Search


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MMsINC code: MMs00290513

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)(CC)C

InChI:

InChI=1/C15H18N2O2/c1-3-15(2)13-10(8-12(17-15)14(18)19)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,3,8H2,1-2H3,(H,18,19)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4207 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.6041	SlogP: 2.70347	Reactive groups: 0

Topological Properties
Globularity: 0.10499	Sterimol/B1: 2.35834	Sterimol/B2: 2.4662	Sterimol/B3: 4.39855
Sterimol/B4: 8.07876	Sterimol/L: 12.4046

Surface and Volume Properties
Accessible surface: 475.558	Positive charged surface: 292.046	Negative charged surface: 177.737	Volume: 253.125
Hydrophobic surface: 320.999	Hydrophilic surface: 154.559

Pharmacophoric Properties
Hydrogen bond donors: 4	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.