MMsINC Database Search


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MMsINC code: MMs01215254

Type: Neutral
Formula: C₂₂H₂₀ClFN₄O

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)c1nc(nc(c1)C)-c1cc(F)ccc1

InChI:

InChI=1/C22H20ClFN4O/c1-15-12-20(26-21(25-15)16-4-3-7-19(24)14-16)27-8-10-28(11-9-27)22(29)17-5-2-6-18(23)13-17/h2-7,12-14H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.628 kcal/mol

Physical Properties
Molecular Weight: 410.88 g/mol	logS: -6.53805	SlogP: 4.20692	Reactive groups: 0

Topological Properties
Globularity: 0.0609251	Sterimol/B1: 2.00455	Sterimol/B2: 3.84997	Sterimol/B3: 4.61151
Sterimol/B4: 9.75917	Sterimol/L: 18.3358

Surface and Volume Properties
Accessible surface: 664.289	Positive charged surface: 361.933	Negative charged surface: 297.416	Volume: 374.125
Hydrophobic surface: 600.21	Hydrophilic surface: 64.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.