MMsINC Database Search


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MMsINC code: MMs00153564

Type: Neutral
Formula: C₂₀H₂₃ClN₄O₂

SMILES:

Clc1ncccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1

InChI:

InChI=1/C20H23ClN4O2/c1-14(2)20(27)25-12-10-24(11-13-25)16-7-5-15(6-8-16)23-19(26)17-4-3-9-22-18(17)21/h3-9,14H,10-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.492 kcal/mol

Physical Properties
Molecular Weight: 386.883 g/mol	logS: -3.69601	SlogP: 3.2919	Reactive groups: 0

Topological Properties
Globularity: 0.0525303	Sterimol/B1: 2.45	Sterimol/B2: 4.12415	Sterimol/B3: 5.38466
Sterimol/B4: 5.84712	Sterimol/L: 20.8068

Surface and Volume Properties
Accessible surface: 644.951	Positive charged surface: 405.881	Negative charged surface: 239.07	Volume: 364.125
Hydrophobic surface: 515.785	Hydrophilic surface: 129.166

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.