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MMsINC code: MMs01020397

Type: Ionized
Formula: C₂₂H₂₈ClN₆O+

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCCN1CC[NH+](CC1)C)C)C

InChI:

InChI=1/C22H27ClN6O/c1-15-14-17(22(30)24-8-9-28-12-10-27(3)11-13-28)20-16(2)26-29(21(20)25-15)19-7-5-4-6-18(19)23/h4-7,14H,8-13H2,1-3H3,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.58 kcal/mol

Physical Properties
Molecular Weight: 427.96 g/mol	logS: -4.79182	SlogP: 1.25084	Reactive groups: 0

Topological Properties
Globularity: 0.0172245	Sterimol/B1: 1.969	Sterimol/B2: 3.29683	Sterimol/B3: 3.46871
Sterimol/B4: 9.18404	Sterimol/L: 22.6466

Surface and Volume Properties
Accessible surface: 736.046	Positive charged surface: 519	Negative charged surface: 212.484	Volume: 412.625
Hydrophobic surface: 644.854	Hydrophilic surface: 91.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01020396
CHEMDIV-ZINC06772794