MMsINC Database Search


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MMsINC code: MMs01059223

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

o1c(ccc1C)CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H26N2O4/c1-16-4-11-21-22(14-26-13-20-8-5-17(2)31-20)24(25(28)29)27(23(21)12-16)15-18-6-9-19(30-3)10-7-18/h4-12,26H,13-15H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5353 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.55667	SlogP: 5.69524	Reactive groups: 0

Topological Properties
Globularity: 0.059551	Sterimol/B1: 2.31155	Sterimol/B2: 3.53416	Sterimol/B3: 4.31607
Sterimol/B4: 10.1255	Sterimol/L: 20.7937

Surface and Volume Properties
Accessible surface: 724.951	Positive charged surface: 468.458	Negative charged surface: 252.567	Volume: 409.625
Hydrophobic surface: 602.144	Hydrophilic surface: 122.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.