MMsINC Database Search


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MMsINC code: MMs00330091

Type: Neutral
Formula: C₂₀H₂₁ClFN₃O₂

SMILES:

Clc1cc(NC(=O)c2ccccc2F)c(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C20H21ClFN3O2/c1-2-19(26)25-11-9-24(10-12-25)18-8-7-14(21)13-17(18)23-20(27)15-5-3-4-6-16(15)22/h3-8,13H,2,9-12H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.596 kcal/mol

Physical Properties
Molecular Weight: 389.858 g/mol	logS: -4.7361	SlogP: 3.79	Reactive groups: 0

Topological Properties
Globularity: 0.0801777	Sterimol/B1: 2.67771	Sterimol/B2: 4.23402	Sterimol/B3: 4.56072
Sterimol/B4: 9.50262	Sterimol/L: 16.4082

Surface and Volume Properties
Accessible surface: 628.302	Positive charged surface: 363.58	Negative charged surface: 264.722	Volume: 355.5
Hydrophobic surface: 541.093	Hydrophilic surface: 87.209

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.