MMsINC Database Search


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MMsINC code: MMs01172835

Type: Neutral
Formula: C₂₀H₂₈ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(=O)C(CC)C)CCCC)ccc1

InChI:

InChI=1/C20H28ClN3O3/c1-4-6-10-22(20(27)15(3)5-2)12-18(25)23-13-19(26)24(14-23)17-9-7-8-16(21)11-17/h7-9,11,15H,4-6,10,12-14H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1432 kcal/mol

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

Topological Properties
Globularity: 0.0800366	Sterimol/B1: 2.22247	Sterimol/B2: 4.08296	Sterimol/B3: 5.3851
Sterimol/B4: 9.15479	Sterimol/L: 18.643

Surface and Volume Properties
Accessible surface: 672.079	Positive charged surface: 407.337	Negative charged surface: 264.742	Volume: 381.625
Hydrophobic surface: 520.922	Hydrophilic surface: 151.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.