MMsINC Database Search


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MMsINC code: MMs00386702

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O1c2c(NC1c1cc([N+](=O)[O-])ccc1O)cc(cc2C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C21H26N2O4/c1-20(2,3)12-9-15(21(4,5)6)18-16(10-12)22-19(27-18)14-11-13(23(25)26)7-8-17(14)24/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)=131.717 kcal/mol

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

Topological Properties
Globularity: 0.145807	Sterimol/B1: 2.75766	Sterimol/B2: 3.92042	Sterimol/B3: 5.46588
Sterimol/B4: 7.63304	Sterimol/L: 15.0288

Surface and Volume Properties
Accessible surface: 623.903	Positive charged surface: 368.857	Negative charged surface: 255.046	Volume: 359.875
Hydrophobic surface: 374.726	Hydrophilic surface: 249.177

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.