MMsINC Database Search


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MMsINC code: MMs02020013

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)CCOc1ccccc1)cccc2

InChI:

InChI=1/C22H18N2O3/c25-21(14-15-26-16-8-2-1-3-9-16)23-18-11-5-4-10-17(18)22-24-19-12-6-7-13-20(19)27-22/h1-13H,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5604 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.62928	SlogP: 4.9024	Reactive groups: 0

Topological Properties
Globularity: 0.0158276	Sterimol/B1: 2.30286	Sterimol/B2: 3.77135	Sterimol/B3: 5.89418
Sterimol/B4: 7.53132	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 637.259	Positive charged surface: 372.358	Negative charged surface: 264.901	Volume: 343
Hydrophobic surface: 568.908	Hydrophilic surface: 68.351

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.