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MMsINC code: MMs00636639

Type: Ionized
Formula: C₂₁H₂₂Cl₂N₂O₃+2

SMILES:

Clc1cc(Cl)ccc1C1=COc2c(ccc(O)c2C[NH+]2CC[NH+](CC2)C)C1=O

InChI:

InChI=1/C21H20Cl2N2O3/c1-24-6-8-25(9-7-24)11-16-19(26)5-4-15-20(27)17(12-28-21(15)16)14-3-2-13(22)10-18(14)23/h2-5,10,12,26H,6-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.113 kcal/mol

Physical Properties
Molecular Weight: 421.324 g/mol	logS: -5.23531	SlogP: 1.4948	Reactive groups: 1

Topological Properties
Globularity: 0.0741385	Sterimol/B1: 2.60471	Sterimol/B2: 3.42899	Sterimol/B3: 4.92405
Sterimol/B4: 6.95567	Sterimol/L: 19.8962

Surface and Volume Properties
Accessible surface: 663.077	Positive charged surface: 410.526	Negative charged surface: 252.552	Volume: 378.125
Hydrophobic surface: 546.104	Hydrophilic surface: 116.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00636638
CHEMBRIDGE-ZINC00624220