MMsINC Database Search


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MMsINC code: MMs03571325

Type: Neutral
Formula: C₂₁H₂₅FN₄

SMILES:

Fc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H25FN4/c1-4-26(5-2)19-12-6-16(7-13-19)14-23-21-24-15-20(25(21)3)17-8-10-18(22)11-9-17/h6-13,15H,4-5,14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5181 kcal/mol

Physical Properties
Molecular Weight: 352.457 g/mol	logS: -5.3212	SlogP: 5.3101	Reactive groups: 0

Topological Properties
Globularity: 0.0489738	Sterimol/B1: 2.43889	Sterimol/B2: 2.96549	Sterimol/B3: 5.24033
Sterimol/B4: 5.60367	Sterimol/L: 20.0796

Surface and Volume Properties
Accessible surface: 653.015	Positive charged surface: 442.384	Negative charged surface: 210.631	Volume: 361.25
Hydrophobic surface: 548.857	Hydrophilic surface: 104.158

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