MMsINC Database Search


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MMsINC code: MMs03246675

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃

SMILES:

Clc1cc([N+](=O)[O-])c(N=Nc2cc(cc(C(C)(C)C)c2O)C(C)(C)C)cc1

InChI:

InChI=1/C20H24ClN3O3/c1-19(2,3)12-9-14(20(4,5)6)18(25)16(10-12)23-22-15-8-7-13(21)11-17(15)24(26)27/h7-11,25H,1-6H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.975 kcal/mol

Physical Properties
Molecular Weight: 389.883 g/mol	logS: -8.16596	SlogP: 6.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0619677	Sterimol/B1: 2.42879	Sterimol/B2: 3.00753	Sterimol/B3: 4.87164
Sterimol/B4: 8.22078	Sterimol/L: 17.0119

Surface and Volume Properties
Accessible surface: 631.798	Positive charged surface: 331.111	Negative charged surface: 300.687	Volume: 365.875
Hydrophobic surface: 447.825	Hydrophilic surface: 183.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.