MMsINC Database Search


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MMsINC code: MMs01210388

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₄

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)NCCOC)C2=O)cccc3)ccc1C

InChI:

InChI=1/C20H20ClN3O4/c1-13-7-8-14(11-16(13)21)24-19(26)15-5-3-4-6-17(15)23(20(24)27)12-18(25)22-9-10-28-2/h3-8,11H,9-10,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.37 kcal/mol

Physical Properties
Molecular Weight: 401.85 g/mol	logS: -4.75975	SlogP: 2.99782	Reactive groups: 0

Topological Properties
Globularity: 0.0571436	Sterimol/B1: 2.48355	Sterimol/B2: 3.59598	Sterimol/B3: 4.5537
Sterimol/B4: 10.1068	Sterimol/L: 18.5074

Surface and Volume Properties
Accessible surface: 672.525	Positive charged surface: 415.814	Negative charged surface: 256.711	Volume: 361.5
Hydrophobic surface: 569.586	Hydrophilic surface: 102.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.