MMsINC Database Search


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MMsINC code: MMs01003062

Type: Neutral
Formula: C₁₉H₂₅ClN₄O₃

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NCCCN2CCCC2=O)C1=O

InChI:

InChI=1/C19H25ClN4O3/c20-16-6-2-1-5-15(16)13-23-11-12-24(19(23)27)14-17(25)21-8-4-10-22-9-3-7-18(22)26/h1-2,5-6H,3-4,7-14H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2668 kcal/mol

Physical Properties
Molecular Weight: 392.887 g/mol	logS: -2.71683	SlogP: 1.9727	Reactive groups: 0

Topological Properties
Globularity: 0.0330258	Sterimol/B1: 3.09325	Sterimol/B2: 4.155	Sterimol/B3: 4.46883
Sterimol/B4: 4.8369	Sterimol/L: 21.3508

Surface and Volume Properties
Accessible surface: 679.672	Positive charged surface: 480.741	Negative charged surface: 198.931	Volume: 368.75
Hydrophobic surface: 565.551	Hydrophilic surface: 114.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.