MMsINC Database Search


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MMsINC code: MMs01707686

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1ccccc1CNC(=O)CN1C(=O)C(N(c2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C20H20ClN3O3/c1-13-7-9-16(10-8-13)24-14(2)19(26)23(20(24)27)12-18(25)22-11-15-5-3-4-6-17(15)21/h3-10,14H,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1438 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -5.22825	SlogP: 3.38832	Reactive groups: 0

Topological Properties
Globularity: 0.0321561	Sterimol/B1: 2.55149	Sterimol/B2: 2.85371	Sterimol/B3: 4.03851
Sterimol/B4: 7.27868	Sterimol/L: 20.1682

Surface and Volume Properties
Accessible surface: 648.111	Positive charged surface: 348.352	Negative charged surface: 299.759	Volume: 352.75
Hydrophobic surface: 519.416	Hydrophilic surface: 128.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.