MMsINC Database Search


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MMsINC code: MMs01286317

Type: Neutral
Formula: C₂₀H₂₁ClFN₃O

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1C(NC(=O)CCC)C)cccc2

InChI:

InChI=1/C20H21ClFN3O/c1-3-7-19(26)23-13(2)20-24-17-10-4-5-11-18(17)25(20)12-14-15(21)8-6-9-16(14)22/h4-6,8-11,13H,3,7,12H2,1-2H3,(H,23,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7703 kcal/mol

Physical Properties
Molecular Weight: 373.859 g/mol	logS: -5.52527	SlogP: 5.2163	Reactive groups: 0

Topological Properties
Globularity: 0.145222	Sterimol/B1: 2.64184	Sterimol/B2: 5.16559	Sterimol/B3: 5.55511
Sterimol/B4: 6.48141	Sterimol/L: 16.08

Surface and Volume Properties
Accessible surface: 599.074	Positive charged surface: 355.403	Negative charged surface: 243.671	Volume: 348.375
Hydrophobic surface: 501.789	Hydrophilic surface: 97.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.