MMsINC Database Search


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MMsINC code: MMs01758722

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C22H25N3O3/c1-5-27-17-11-12-20-18(13-17)21(19(14-23-20)22(26)28-6-2)24-15-7-9-16(10-8-15)25(3)4/h7-14H,5-6H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.018 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.60768	SlogP: 4.6198	Reactive groups: 0

Topological Properties
Globularity: 0.114481	Sterimol/B1: 3.77166	Sterimol/B2: 4.54794	Sterimol/B3: 6.60634
Sterimol/B4: 7.63121	Sterimol/L: 17.6375

Surface and Volume Properties
Accessible surface: 686.848	Positive charged surface: 522.46	Negative charged surface: 161.596	Volume: 378.375
Hydrophobic surface: 575.422	Hydrophilic surface: 111.426

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.