MMsINC Database Search


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MMsINC code: MMs01143477

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)CCCC)CC(C)C)cc1

InChI:

InChI=1/C20H28ClN3O3/c1-4-5-6-18(25)22(11-15(2)3)12-19(26)23-13-20(27)24(14-23)17-9-7-16(21)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.663 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.17309	SlogP: 3.1475	Reactive groups: 0

Topological Properties
Globularity: 0.0575789	Sterimol/B1: 2.28452	Sterimol/B2: 3.61114	Sterimol/B3: 4.06012
Sterimol/B4: 9.81869	Sterimol/L: 20.4048

Surface and Volume Properties
Accessible surface: 687.824	Positive charged surface: 420.215	Negative charged surface: 267.61	Volume: 382
Hydrophobic surface: 529.431	Hydrophilic surface: 158.393

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.