MMsINC Database Search


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MMsINC code: MMs00210499

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2cccnc2)cc1

InChI:

InChI=1/C18H18ClN3O3/c19-15-3-5-16(6-4-15)25-13-17(23)21-8-10-22(11-9-21)18(24)14-2-1-7-20-12-14/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.822 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -2.96131	SlogP: 2.0984	Reactive groups: 0

Topological Properties
Globularity: 0.0349821	Sterimol/B1: 2.59683	Sterimol/B2: 2.61656	Sterimol/B3: 3.74174
Sterimol/B4: 7.86707	Sterimol/L: 17.4576

Surface and Volume Properties
Accessible surface: 605.487	Positive charged surface: 367.74	Negative charged surface: 237.747	Volume: 325.125
Hydrophobic surface: 511.696	Hydrophilic surface: 93.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.