MMsINC Database Search


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MMsINC code: MMs03244445

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(NCCc1ccccc1)c3ccc2

InChI:

InChI=1/C22H20N2O3/c25-14-13-24-21(26)17-8-4-7-16-19(10-9-18(20(16)17)22(24)27)23-12-11-15-5-2-1-3-6-15/h1-10,23,25H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2116 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.2359	SlogP: 3.08267	Reactive groups: 0

Topological Properties
Globularity: 0.0398355	Sterimol/B1: 2.92025	Sterimol/B2: 3.57799	Sterimol/B3: 3.71467
Sterimol/B4: 7.42598	Sterimol/L: 18.8541

Surface and Volume Properties
Accessible surface: 625.845	Positive charged surface: 386.124	Negative charged surface: 227.537	Volume: 345.75
Hydrophobic surface: 514.873	Hydrophilic surface: 110.972

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.