MMsINC Database Search


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MMsINC code: MMs01178650

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)C2CCCC2)CC)c1C

InChI:

InChI=1/C20H26ClN3O3/c1-3-22(20(27)15-7-4-5-8-15)11-18(25)23-12-19(26)24(13-23)17-10-6-9-16(21)14(17)2/h6,9-10,15H,3-5,7-8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6333 kcal/mol

Physical Properties
Molecular Weight: 391.899 g/mol	logS: -4.02975	SlogP: 2.81982	Reactive groups: 0

Topological Properties
Globularity: 0.0665106	Sterimol/B1: 2.38196	Sterimol/B2: 3.45905	Sterimol/B3: 4.21912
Sterimol/B4: 8.90291	Sterimol/L: 16.2334

Surface and Volume Properties
Accessible surface: 648.849	Positive charged surface: 399.867	Negative charged surface: 248.982	Volume: 374.375
Hydrophobic surface: 538.729	Hydrophilic surface: 110.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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.