MMsINC Database Search


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MMsINC code: MMs00137897

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c2CCCCc2c2cc(OCC(=O)Nc3ccncc3)ccc12

InChI:

InChI=1/C19H18N2O3/c22-19(21-13-7-9-20-10-8-13)12-23-14-5-6-18-16(11-14)15-3-1-2-4-17(15)24-18/h5-11H,1-4,12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0151 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.70769	SlogP: 3.72404	Reactive groups: 0

Topological Properties
Globularity: 0.0141154	Sterimol/B1: 2.47817	Sterimol/B2: 3.11632	Sterimol/B3: 3.30649
Sterimol/B4: 6.34365	Sterimol/L: 19.7302

Surface and Volume Properties
Accessible surface: 588.793	Positive charged surface: 418.767	Negative charged surface: 164.586	Volume: 308
Hydrophobic surface: 506.417	Hydrophilic surface: 82.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.