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MMsINC code: MMs01028753

Type: Ionized
Formula: C₂₃H₂₄ClN₄O+

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C23H23ClN4O/c1-2-27-10-12-28(13-11-27)23-25-21(16-6-5-7-17(24)14-16)19-15-29-20-9-4-3-8-18(20)22(19)26-23/h3-9,14H,2,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6081 kcal/mol

Physical Properties
Molecular Weight: 407.925 g/mol	logS: -6.86387	SlogP: 3.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0537466	Sterimol/B1: 3.48919	Sterimol/B2: 4.15709	Sterimol/B3: 7.35119
Sterimol/B4: 7.90915	Sterimol/L: 15.7805

Surface and Volume Properties
Accessible surface: 682.47	Positive charged surface: 442.128	Negative charged surface: 234.496	Volume: 391.375
Hydrophobic surface: 581.27	Hydrophilic surface: 101.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01028752
CHEMDIV-ZINC06800244