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MMsINC code: MMs01207127

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1cc2nc(nc(NCC[NH+]3CCOCC3)c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H23ClN4O/c1-15-2-4-16(5-3-15)20-24-19-14-17(22)6-7-18(19)21(25-20)23-8-9-26-10-12-27-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0696 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -6.30099	SlogP: 2.58562	Reactive groups: 0

Topological Properties
Globularity: 0.0290907	Sterimol/B1: 2.16539	Sterimol/B2: 2.68068	Sterimol/B3: 3.4702
Sterimol/B4: 13.3451	Sterimol/L: 16.3252

Surface and Volume Properties
Accessible surface: 675.737	Positive charged surface: 430.607	Negative charged surface: 234.003	Volume: 372.5
Hydrophobic surface: 596.843	Hydrophilic surface: 78.894

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:

MMs01207126
COMGENEX-ZINC06775009