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MMsINC code: MMs01911657

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₄O₄

SMILES:

Clc1cc([N+](=O)[O-])c(NCCCCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1

InChI:

InChI=1/C17H18Cl2N4O4/c18-12-4-6-14(16(10-12)22(24)25)20-8-2-1-3-9-21-15-7-5-13(19)11-17(15)23(26)27/h4-7,10-11,20-21H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.124 kcal/mol

Physical Properties
Molecular Weight: 413.261 g/mol	logS: -6.42649	SlogP: 5.5041	Reactive groups: 0

Topological Properties
Globularity: 0.00795893	Sterimol/B1: 2.48047	Sterimol/B2: 2.50885	Sterimol/B3: 2.56011
Sterimol/B4: 6.73724	Sterimol/L: 22.1963

Surface and Volume Properties
Accessible surface: 668.195	Positive charged surface: 284.534	Negative charged surface: 383.66	Volume: 349.625
Hydrophobic surface: 497.568	Hydrophilic surface: 170.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.