MMsINC Database Search


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MMsINC code: MMs00334213

Type: Ionized
Formula: C₁₇H₂₁ClN₃O₃+

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)N)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C17H20ClN3O3/c1-2-23-15-7-13(6-14(18)17(15)24-11-16(19)22)10-21-9-12-4-3-5-20-8-12/h3-8,21H,2,9-11H2,1H3,(H2,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7232 kcal/mol

Physical Properties
Molecular Weight: 350.826 g/mol	logS: -3.05157	SlogP: 1.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0850859	Sterimol/B1: 2.53	Sterimol/B2: 3.82142	Sterimol/B3: 4.31943
Sterimol/B4: 9.34264	Sterimol/L: 17.517

Surface and Volume Properties
Accessible surface: 635.654	Positive charged surface: 430.965	Negative charged surface: 204.689	Volume: 330.375
Hydrophobic surface: 451.327	Hydrophilic surface: 184.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00334212
ASINEX-ZINC04413445