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MMsINC code: MMs01696998

Type: Tautomer
Formula: C₂₂H₂₈ClN₅+2

SMILES:

Clc1ccc(-n2nc(C[NH+]3CC[NH+](CC3)CC)c(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C22H26ClN5/c1-2-26-12-14-27(15-13-26)16-20-21(17-6-4-3-5-7-17)22(24)28(25-20)19-10-8-18(23)9-11-19/h3-11H,2,12-16,24H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.65 kcal/mol

Physical Properties
Molecular Weight: 397.954 g/mol	logS: -5.08113	SlogP: 1.3446	Reactive groups: 0

Topological Properties
Globularity: 0.147031	Sterimol/B1: 2.87719	Sterimol/B2: 3.16406	Sterimol/B3: 5.44051
Sterimol/B4: 10.5723	Sterimol/L: 16.8904

Surface and Volume Properties
Accessible surface: 687.744	Positive charged surface: 445.288	Negative charged surface: 242.456	Volume: 401.375
Hydrophobic surface: 582.108	Hydrophilic surface: 105.636

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

MMs01696997
ENAMINE-ZINC06787077