MMsINC Database Search


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MMsINC code: MMs02042931

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₅

SMILES:

Clc1ccc(cc1)C(=O)N1CCOC1CNC(=O)C(=O)NCCOC

InChI:

InChI=1/C16H20ClN3O5/c1-24-8-6-18-14(21)15(22)19-10-13-20(7-9-25-13)16(23)11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,21)(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.07 kcal/mol

Physical Properties
Molecular Weight: 369.805 g/mol	logS: -2.8193	SlogP: 0.0173	Reactive groups: 0

Topological Properties
Globularity: 0.0941362	Sterimol/B1: 3.72835	Sterimol/B2: 4.43823	Sterimol/B3: 5.42452
Sterimol/B4: 6.37995	Sterimol/L: 17.31

Surface and Volume Properties
Accessible surface: 631.232	Positive charged surface: 414.211	Negative charged surface: 217.022	Volume: 325.75
Hydrophobic surface: 495.064	Hydrophilic surface: 136.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.