MMsINC Database Search


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MMsINC code: MMs00946017

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N(CC)CC)c1cccnc1

InChI:

InChI=1/C22H27N3O4/c1-6-25(7-2)22(27)19-15-11-17(28-4)18(29-5)12-16(15)21(26)24(3)20(19)14-9-8-10-23-13-14/h8-13,19-20H,6-7H2,1-5H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.472 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -2.81497	SlogP: 2.9732	Reactive groups: 0

Topological Properties
Globularity: 0.430502	Sterimol/B1: 2.01891	Sterimol/B2: 4.25181	Sterimol/B3: 6.27222
Sterimol/B4: 9.63893	Sterimol/L: 13.9663

Surface and Volume Properties
Accessible surface: 641.929	Positive charged surface: 497.908	Negative charged surface: 144.021	Volume: 385
Hydrophobic surface: 533.8	Hydrophilic surface: 108.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.