MMsINC Database Search


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MMsINC code: MMs02612802

Type: Neutral
Formula: C₂₁H₁₈ClF₃N₄

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)N1CCN(CC1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C21H18ClF3N4/c22-18-6-4-15(5-7-18)16-13-26-20(27-14-16)29-10-8-28(9-11-29)19-3-1-2-17(12-19)21(23,24)25/h1-7,12-14H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.589 kcal/mol

Physical Properties
Molecular Weight: 418.85 g/mol	logS: -6.9047	SlogP: 5.4539	Reactive groups: 0

Topological Properties
Globularity: 0.0231929	Sterimol/B1: 2.28192	Sterimol/B2: 2.34689	Sterimol/B3: 4.40869
Sterimol/B4: 5.94678	Sterimol/L: 21.9937

Surface and Volume Properties
Accessible surface: 647.678	Positive charged surface: 330.884	Negative charged surface: 306.952	Volume: 361.625
Hydrophobic surface: 499.243	Hydrophilic surface: 148.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.