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COMGENEX-ZINC04923113

MMsINC code: MMs01169353

Type: Ionized
Formula: C₂₂H₂₄ClN₄O+

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCC[NH+]2CCCC2)-c2ccccc2)ccc1

InChI:

InChI=1/C22H23ClN4O/c23-18-9-6-10-19(15-18)27-21(16-20(25-27)17-7-2-1-3-8-17)22(28)24-11-14-26-12-4-5-13-26/h1-3,6-10,15-16H,4-5,11-14H2,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7919 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -5.39319	SlogP: 2.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0492515	Sterimol/B1: 2.92343	Sterimol/B2: 3.04827	Sterimol/B3: 4.06028
Sterimol/B4: 10.999	Sterimol/L: 17.8617

Surface and Volume Properties
Accessible surface: 701.653	Positive charged surface: 421.772	Negative charged surface: 279.882	Volume: 389.25
Hydrophobic surface: 621.836	Hydrophilic surface: 79.817

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:

MMs01169352
COMGENEX-ZINC04923113