MMsINC Database Search


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MMsINC code: MMs03694492

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NCCC

InChI:

InChI=1/C21H24FN5O/c1-2-7-23-18-4-3-8-24-20(18)26-9-11-27(12-10-26)21(28)19-14-15-13-16(22)5-6-17(15)25-19/h3-6,8,13-14,23,25H,2,7,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.397 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -3.41197	SlogP: 3.4863	Reactive groups: 0

Topological Properties
Globularity: 0.0910061	Sterimol/B1: 2.40532	Sterimol/B2: 4.04061	Sterimol/B3: 4.46084
Sterimol/B4: 9.03272	Sterimol/L: 18.5167

Surface and Volume Properties
Accessible surface: 664.822	Positive charged surface: 449.415	Negative charged surface: 210.151	Volume: 365.125
Hydrophobic surface: 567.422	Hydrophilic surface: 97.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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.