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MMsINC code: MMs01697002

Type: Tautomer
Formula: C₂₃H₃₀ClN₅+2

SMILES:

Clc1cc(-n2nc(C[NH+]3CC[NH+](CC3)CC)c(-c3ccccc3)c2N)ccc1C

InChI:

InChI=1/C23H28ClN5/c1-3-27-11-13-28(14-12-27)16-21-22(18-7-5-4-6-8-18)23(25)29(26-21)19-10-9-17(2)20(24)15-19/h4-10,15H,3,11-14,16,25H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.13 kcal/mol

Physical Properties
Molecular Weight: 411.981 g/mol	logS: -5.2416	SlogP: 1.65302	Reactive groups: 0

Topological Properties
Globularity: 0.127966	Sterimol/B1: 2.07908	Sterimol/B2: 3.35162	Sterimol/B3: 5.48498
Sterimol/B4: 11.496	Sterimol/L: 16.8674

Surface and Volume Properties
Accessible surface: 710.393	Positive charged surface: 474.922	Negative charged surface: 235.47	Volume: 417.125
Hydrophobic surface: 602.047	Hydrophilic surface: 108.346

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

search links for this molecule:

Parent related molecule:

MMs01697001
ENAMINE-ZINC06787081