MMsINC Database Search


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MMsINC code: MMs01206407

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1cc2nc(nc(NCC[NH+]3CCOCC3)c2cc1)Cc1ccccc1

InChI:

InChI=1/C21H23ClN4O/c22-17-6-7-18-19(15-17)24-20(14-16-4-2-1-3-5-16)25-21(18)23-8-9-26-10-12-27-13-11-26/h1-7,15H,8-14H2,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2718 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -4.77616	SlogP: 2.20097	Reactive groups: 0

Topological Properties
Globularity: 0.0624996	Sterimol/B1: 2.23502	Sterimol/B2: 2.23789	Sterimol/B3: 5.17524
Sterimol/B4: 11.4551	Sterimol/L: 16.3742

Surface and Volume Properties
Accessible surface: 674.978	Positive charged surface: 448.347	Negative charged surface: 221.052	Volume: 375.5
Hydrophobic surface: 597.976	Hydrophilic surface: 77.002

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:

MMs01206406
COMGENEX-ZINC06774377