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MMsINC code: MMs01020393

Type: Ionized
Formula: C₂₁H₂₇ClN₅O+

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCC[NH+](CC)CC)C)C

InChI:

InChI=1/C21H26ClN5O/c1-5-26(6-2)12-11-23-21(28)16-13-14(3)24-20-19(16)15(4)25-27(20)18-10-8-7-9-17(18)22/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4531 kcal/mol

Physical Properties
Molecular Weight: 400.934 g/mol	logS: -5.39951	SlogP: 2.34524	Reactive groups: 0

Topological Properties
Globularity: 0.0220333	Sterimol/B1: 3.31522	Sterimol/B2: 3.31703	Sterimol/B3: 4.09893
Sterimol/B4: 7.11515	Sterimol/L: 19.8881

Surface and Volume Properties
Accessible surface: 705.664	Positive charged surface: 456.247	Negative charged surface: 243.385	Volume: 396.125
Hydrophobic surface: 611.818	Hydrophilic surface: 93.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01020392
CHEMDIV-ZINC06772791