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MMsINC code: MMs01020403

Type: Ionized
Formula: C₂₁H₂₅ClN₅O+

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)N1CC[NH+](CC1)CC)C)C

InChI:

InChI=1/C21H24ClN5O/c1-4-25-9-11-26(12-10-25)21(28)16-13-14(2)23-20-19(16)15(3)24-27(20)18-8-6-5-7-17(18)22/h5-8,13H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.604 kcal/mol

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -5.11515	SlogP: 2.05134	Reactive groups: 0

Topological Properties
Globularity: 0.142276	Sterimol/B1: 2.1603	Sterimol/B2: 4.66359	Sterimol/B3: 6.73049
Sterimol/B4: 7.47089	Sterimol/L: 17.5885

Surface and Volume Properties
Accessible surface: 656.615	Positive charged surface: 421.312	Negative charged surface: 232.871	Volume: 384.625
Hydrophobic surface: 572.521	Hydrophilic surface: 84.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01020402
CHEMDIV-ZINC06772798