MMsINC Database Search


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MMsINC code: MMs01158928

Type: Ionized
Formula: C₂₂H₂₆ClN₄O+

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCC[NH+](C)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H25ClN4O/c1-15-9-10-17(13-16(15)2)19-14-21(22(28)24-11-12-26(3)4)27(25-19)20-8-6-5-7-18(20)23/h5-10,13-14H,11-12H2,1-4H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9367 kcal/mol

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.78865	SlogP: 2.68384	Reactive groups: 0

Topological Properties
Globularity: 0.0403711	Sterimol/B1: 3.26714	Sterimol/B2: 3.4384	Sterimol/B3: 3.83705
Sterimol/B4: 7.81109	Sterimol/L: 19.0138

Surface and Volume Properties
Accessible surface: 690.016	Positive charged surface: 436.782	Negative charged surface: 253.234	Volume: 398.625
Hydrophobic surface: 579.318	Hydrophilic surface: 110.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01158927
COMGENEX-ZINC04764142