MMsINC Database Search


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MMsINC code: MMs02711236

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(C)c1cc2c(nc(N3CCc4cc(OC)c(OC)cc4C3)cc2N)cc1OC

InChI:

InChI=1/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.196 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -4.08626	SlogP: 3.68047	Reactive groups: 0

Topological Properties
Globularity: 0.0321341	Sterimol/B1: 2.93862	Sterimol/B2: 3.68128	Sterimol/B3: 4.12561
Sterimol/B4: 7.18793	Sterimol/L: 19.7168

Surface and Volume Properties
Accessible surface: 682.617	Positive charged surface: 560.907	Negative charged surface: 116.519	Volume: 377.25
Hydrophobic surface: 568.745	Hydrophilic surface: 113.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.