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MMsINC code: MMs00269902

Type: Ionized
Formula: C₂₀H₂₂ClN₄O₂+

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc3n(CC[NH+](C3)CCOC)c2cc1

InChI:

InChI=1/C20H21ClN4O2/c1-27-11-10-24-8-9-25-18-7-6-14(12-17(18)23-19(25)13-24)22-20(26)15-4-2-3-5-16(15)21/h2-7,12H,8-11,13H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6649 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -4.37323	SlogP: 2.5197	Reactive groups: 0

Topological Properties
Globularity: 0.0384846	Sterimol/B1: 2.4823	Sterimol/B2: 2.55186	Sterimol/B3: 4.91966
Sterimol/B4: 6.95011	Sterimol/L: 20.2362

Surface and Volume Properties
Accessible surface: 659.22	Positive charged surface: 437.088	Negative charged surface: 222.133	Volume: 362.5
Hydrophobic surface: 575.792	Hydrophilic surface: 83.428

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:

MMs00269901
ASINEX-ZINC02351277