MMsINC Database Search


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MMsINC code: MMs01548135

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄

SMILES:

Clc1ccc(cc1)C1=NN(C(=O)COC(=O)c2n(ccc2)C)C(C1)c1occc1

InChI:

InChI=1/C21H18ClN3O4/c1-24-10-2-4-17(24)21(27)29-13-20(26)25-18(19-5-3-11-28-19)12-16(23-25)14-6-8-15(22)9-7-14/h2-11,18H,12-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4303 kcal/mol

Physical Properties
Molecular Weight: 411.845 g/mol	logS: -4.9138	SlogP: 4.2609	Reactive groups: 0

Topological Properties
Globularity: 0.041214	Sterimol/B1: 2.87042	Sterimol/B2: 5.01657	Sterimol/B3: 6.45408
Sterimol/B4: 7.02157	Sterimol/L: 18.9922

Surface and Volume Properties
Accessible surface: 688.174	Positive charged surface: 367.33	Negative charged surface: 320.843	Volume: 370.75
Hydrophobic surface: 585.974	Hydrophilic surface: 102.2

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.