MMsINC Database Search


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MMsINC code: MMs00560925

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O=C1c2c(cccc2)C(=O)C(NC(=O)C)=C1N1CCc2c(C1)cccc2

InChI:

InChI=1/C21H18N2O3/c1-13(24)22-18-19(21(26)17-9-5-4-8-16(17)20(18)25)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.558 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.81005	SlogP: 2.73797	Reactive groups: 1

Topological Properties
Globularity: 0.103391	Sterimol/B1: 2.01404	Sterimol/B2: 3.75758	Sterimol/B3: 3.87701
Sterimol/B4: 10.6573	Sterimol/L: 15.425

Surface and Volume Properties
Accessible surface: 574.044	Positive charged surface: 330.49	Negative charged surface: 243.554	Volume: 327
Hydrophobic surface: 476.449	Hydrophilic surface: 97.595

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.