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MMsINC code: MMs01812014

Type: Ionized
Formula: C₁₇H₂₁ClN₅O+

SMILES:

Clc1cc2c3ncnc(NCCC[NH+]4CCOCC4)c3[nH]c2cc1

InChI:

InChI=1/C17H20ClN5O/c18-12-2-3-14-13(10-12)15-16(22-14)17(21-11-20-15)19-4-1-5-23-6-8-24-9-7-23/h2-3,10-11,22H,1,4-9H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2038 kcal/mol

Physical Properties
Molecular Weight: 346.842 g/mol	logS: -3.60188	SlogP: 1.4816	Reactive groups: 0

Topological Properties
Globularity: 0.019941	Sterimol/B1: 2.63722	Sterimol/B2: 2.95277	Sterimol/B3: 3.54099
Sterimol/B4: 7.63477	Sterimol/L: 20.4334

Surface and Volume Properties
Accessible surface: 612.5	Positive charged surface: 428.682	Negative charged surface: 178.258	Volume: 325.375
Hydrophobic surface: 471.106	Hydrophilic surface: 141.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01812013
IBS-ZINC02236859