MMsINC Database Search


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MMsINC code: MMs00999603

Type: Neutral
Formula: C₂₄H₂₁F₂N₃

SMILES:

Fc1cc(F)ccc1Nc1nc(nc2c1cccc2)-c1ccc(cc1)CCCC

InChI:

InChI=1/C24H21F2N3/c1-2-3-6-16-9-11-17(12-10-16)23-27-21-8-5-4-7-19(21)24(29-23)28-22-14-13-18(25)15-20(22)26/h4-5,7-15H,2-3,6H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4563 kcal/mol

Physical Properties
Molecular Weight: 389.449 g/mol	logS: -9.3612	SlogP: 6.66117	Reactive groups: 0

Topological Properties
Globularity: 0.0313416	Sterimol/B1: 2.05506	Sterimol/B2: 4.52243	Sterimol/B3: 6.65841
Sterimol/B4: 7.36363	Sterimol/L: 18.1239

Surface and Volume Properties
Accessible surface: 665.215	Positive charged surface: 368.338	Negative charged surface: 286.339	Volume: 373.625
Hydrophobic surface: 604.168	Hydrophilic surface: 61.047

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.