MMsINC Database Search


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MMsINC code: MMs00428946

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1c2c(cccc2)C(=O)N(CC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2927 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.78936	SlogP: 3.10097	Reactive groups: 0

Topological Properties
Globularity: 0.0597147	Sterimol/B1: 2.45145	Sterimol/B2: 3.43022	Sterimol/B3: 4.48322
Sterimol/B4: 8.96572	Sterimol/L: 18.5911

Surface and Volume Properties
Accessible surface: 653.888	Positive charged surface: 365.884	Negative charged surface: 288.004	Volume: 355
Hydrophobic surface: 532.378	Hydrophilic surface: 121.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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.