MMsINC Database Search


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MMsINC code: MMs01906733

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(C(=O)CC1NCCc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-21-15-19(23-14-13-16-7-2-1-3-8-16)22(26)24(21)20-12-6-10-17-9-4-5-11-18(17)20/h1-12,19,23H,13-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4759 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.37324	SlogP: 3.30397	Reactive groups: 0

Topological Properties
Globularity: 0.101358	Sterimol/B1: 3.41215	Sterimol/B2: 3.67649	Sterimol/B3: 5.33628
Sterimol/B4: 6.73696	Sterimol/L: 16.8532

Surface and Volume Properties
Accessible surface: 620.804	Positive charged surface: 336.059	Negative charged surface: 275.233	Volume: 341.25
Hydrophobic surface: 547.247	Hydrophilic surface: 73.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.