MMsINC Database Search


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MMsINC code: MMs00764501

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₄

SMILES:

Clc1ccc(cc1)C(NC(=O)C(C)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O

InChI:

InChI=1/C20H18ClN3O4/c1-11(2)20(26)23-17(12-5-7-13(21)8-6-12)15-10-16(24(27)28)14-4-3-9-22-18(14)19(15)25/h3-11,17,25H,1-2H3,(H,23,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.562 kcal/mol

Physical Properties
Molecular Weight: 399.834 g/mol	logS: -5.46092	SlogP: 4.4591	Reactive groups: 0

Topological Properties
Globularity: 0.224871	Sterimol/B1: 2.11344	Sterimol/B2: 3.48934	Sterimol/B3: 6.13626
Sterimol/B4: 11.6473	Sterimol/L: 14.7864

Surface and Volume Properties
Accessible surface: 634.287	Positive charged surface: 320.604	Negative charged surface: 307.646	Volume: 353.125
Hydrophobic surface: 447.427	Hydrophilic surface: 186.86

Pharmacophoric Properties
Hydrogen bond donors: 2	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.