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MMsINC code: MMs02088297

Type: Ionized
Formula: C₂₂H₂₃ClN₅O+

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H22ClN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-7-19(8-6-16)24-22(29)17-3-2-4-18(23)15-17/h2-10,15H,11-14H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.685 kcal/mol

Physical Properties
Molecular Weight: 408.913 g/mol	logS: -5.48003	SlogP: 2.384	Reactive groups: 0

Topological Properties
Globularity: 0.0171527	Sterimol/B1: 2.44873	Sterimol/B2: 3.23886	Sterimol/B3: 4.7324
Sterimol/B4: 5.41997	Sterimol/L: 23.3346

Surface and Volume Properties
Accessible surface: 710.011	Positive charged surface: 434.139	Negative charged surface: 270.118	Volume: 393.25
Hydrophobic surface: 572.238	Hydrophilic surface: 137.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02088296
IFLAB-ZINC05259422