MMsINC Database Search


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MMsINC code: MMs01178568

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

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

InChI:

InChI=1/C20H28ClN3O3/c1-5-15(6-2)20(27)22(7-3)11-18(25)23-12-19(26)24(13-23)17-10-8-9-16(21)14(17)4/h8-10,15H,5-7,11-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.768 kcal/mol

Physical Properties
Molecular Weight: 393.915 g/mol	logS: -4.13179	SlogP: 3.06582	Reactive groups: 0

Topological Properties
Globularity: 0.0713719	Sterimol/B1: 3.06525	Sterimol/B2: 4.96975	Sterimol/B3: 5.1292
Sterimol/B4: 6.50449	Sterimol/L: 17.1426

Surface and Volume Properties
Accessible surface: 659.29	Positive charged surface: 391.47	Negative charged surface: 267.82	Volume: 379.5
Hydrophobic surface: 507.684	Hydrophilic surface: 151.606

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.