MMsINC Database Search


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MMsINC code: MMs02495747

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(Cc2c3c([nH]c2)cccc3)C(CC1)C(OCC)=O

InChI:

InChI=1/C16H18N2O3/c1-2-21-16(20)14-7-8-15(19)18(14)10-11-9-17-13-6-4-3-5-12(11)13/h3-6,9,14,17H,2,7-8,10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9191 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.68283	SlogP: 2.4884	Reactive groups: 0

Topological Properties
Globularity: 0.157009	Sterimol/B1: 2.89338	Sterimol/B2: 3.57172	Sterimol/B3: 3.89795
Sterimol/B4: 8.2317	Sterimol/L: 13.0759

Surface and Volume Properties
Accessible surface: 528.904	Positive charged surface: 332.053	Negative charged surface: 191.909	Volume: 277.625
Hydrophobic surface: 393.486	Hydrophilic surface: 135.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.