MMsINC Database Search


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MMsINC code: MMs00174769

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc(NCc2c3c(nccc3)c(O)cc2)ccc1

InChI:

InChI=1/C17H16N2O2/c1-21-14-5-2-4-13(10-14)19-11-12-7-8-16(20)17-15(12)6-3-9-18-17/h2-10,19-20H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4186 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.22621	SlogP: 3.8275	Reactive groups: 0

Topological Properties
Globularity: 0.0865782	Sterimol/B1: 2.34617	Sterimol/B2: 4.48472	Sterimol/B3: 5.09647
Sterimol/B4: 5.3309	Sterimol/L: 15.8885

Surface and Volume Properties
Accessible surface: 524.386	Positive charged surface: 351.731	Negative charged surface: 169.337	Volume: 275.375
Hydrophobic surface: 430.358	Hydrophilic surface: 94.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.