MMsINC Database Search


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MMsINC code: MMs01286347

Type: Neutral
Formula: C₂₀H₂₁ClFN₃O

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1CCCNC(=O)CC)cccc2

InChI:

InChI=1/C20H21ClFN3O/c1-2-20(26)23-12-6-11-19-24-17-9-3-4-10-18(17)25(19)13-14-15(21)7-5-8-16(14)22/h3-5,7-10H,2,6,11-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7086 kcal/mol

Physical Properties
Molecular Weight: 373.859 g/mol	logS: -4.94608	SlogP: 4.60227	Reactive groups: 0

Topological Properties
Globularity: 0.0613348	Sterimol/B1: 3.29669	Sterimol/B2: 3.95269	Sterimol/B3: 5.74103
Sterimol/B4: 6.60836	Sterimol/L: 17.0955

Surface and Volume Properties
Accessible surface: 613.065	Positive charged surface: 374.86	Negative charged surface: 238.205	Volume: 348.875
Hydrophobic surface: 510.509	Hydrophilic surface: 102.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.