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MMsINC code: MMs01737291

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC1=NNC(=O)C2C1C=CC=C2

InChI:

InChI=1/C17H18N2O3/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(20)19-18-14/h3-8,10,12-13H,9H2,1-2H3,(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.89 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.05356	SlogP: 2.09047	Reactive groups: 0

Topological Properties
Globularity: 0.162781	Sterimol/B1: 1.97161	Sterimol/B2: 4.57481	Sterimol/B3: 4.61044
Sterimol/B4: 7.55016	Sterimol/L: 13.686

Surface and Volume Properties
Accessible surface: 538.034	Positive charged surface: 394.296	Negative charged surface: 143.737	Volume: 284.75
Hydrophobic surface: 415.71	Hydrophilic surface: 122.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.