MMsINC Database Search


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MMsINC code: MMs00074887

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1cc(N2C(=O)C(N3CCC(CC3)C(=O)N)CC2=O)ccc1C

InChI:

InChI=1/C17H20ClN3O3/c1-10-2-3-12(8-13(10)18)21-15(22)9-14(17(21)24)20-6-4-11(5-7-20)16(19)23/h2-3,8,11,14H,4-7,9H2,1H3,(H2,19,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6424 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -3.27912	SlogP: 1.47762	Reactive groups: 0

Topological Properties
Globularity: 0.104633	Sterimol/B1: 3.17948	Sterimol/B2: 3.25294	Sterimol/B3: 4.8152
Sterimol/B4: 6.69111	Sterimol/L: 16.2127

Surface and Volume Properties
Accessible surface: 566.445	Positive charged surface: 333.54	Negative charged surface: 232.905	Volume: 315
Hydrophobic surface: 402.417	Hydrophilic surface: 164.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00074888
ASINEX-ZINC00100598