MMsINC Database Search


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MMsINC code: MMs00258479

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O1c2c(NC1c1cccc([N+](=O)[O-])c1O)cc(cc2C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C21H26N2O4/c1-20(2,3)12-10-14(21(4,5)6)18-15(11-12)22-19(27-18)13-8-7-9-16(17(13)24)23(25)26/h7-11,19,22,24H,1-6H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.979 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -7.18318	SlogP: 5.494	Reactive groups: 0

Topological Properties
Globularity: 0.112746	Sterimol/B1: 2.12629	Sterimol/B2: 3.65854	Sterimol/B3: 5.37553
Sterimol/B4: 6.95708	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 621.231	Positive charged surface: 372.284	Negative charged surface: 248.946	Volume: 358.625
Hydrophobic surface: 386.247	Hydrophilic surface: 234.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.