MMsINC Database Search


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MMsINC code: MMs01201898

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1ccccc1N1C(=O)c2c(N(CC(=O)N3CCCC3)C1=O)cccc2

InChI:

InChI=1/C20H18ClN3O3/c21-15-8-2-4-10-17(15)24-19(26)14-7-1-3-9-16(14)23(20(24)27)13-18(25)22-11-5-6-12-22/h1-4,7-10H,5-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7961 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -4.90303	SlogP: 3.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0929771	Sterimol/B1: 2.5281	Sterimol/B2: 3.97636	Sterimol/B3: 4.18409
Sterimol/B4: 9.49101	Sterimol/L: 15.4655

Surface and Volume Properties
Accessible surface: 609.468	Positive charged surface: 351.732	Negative charged surface: 257.736	Volume: 343.875
Hydrophobic surface: 538.26	Hydrophilic surface: 71.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.