MMsINC Database Search


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MMsINC code: MMs00420457

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C17H20ClN3O3/c18-13-1-3-14(4-2-13)21-10-12(9-15(21)22)17(24)20-7-5-11(6-8-20)16(19)23/h1-4,11-12H,5-10H2,(H2,19,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7398 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -2.65651	SlogP: 1.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0511692	Sterimol/B1: 2.85589	Sterimol/B2: 3.37691	Sterimol/B3: 3.57883
Sterimol/B4: 5.0376	Sterimol/L: 19.0167

Surface and Volume Properties
Accessible surface: 572.33	Positive charged surface: 339.459	Negative charged surface: 232.871	Volume: 313.75
Hydrophobic surface: 411.042	Hydrophilic surface: 161.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.