MMsINC Database Search


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MMsINC code: MMs01260696

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nn(cc1\C=C\C(=O)Nc1ccc(cc1)C(=O)C)CCC#N

InChI:

InChI=1/C23H19FN4O2/c1-16(29)17-5-10-21(11-6-17)26-22(30)12-7-19-15-28(14-2-13-25)27-23(19)18-3-8-20(24)9-4-18/h3-12,15H,2,14H2,1H3,(H,26,30)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4199 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -5.45246	SlogP: 4.72378	Reactive groups: 0

Topological Properties
Globularity: 0.0233079	Sterimol/B1: 2.68422	Sterimol/B2: 3.56014	Sterimol/B3: 6.5962
Sterimol/B4: 7.82572	Sterimol/L: 20.7238

Surface and Volume Properties
Accessible surface: 713.444	Positive charged surface: 384.746	Negative charged surface: 328.698	Volume: 381.375
Hydrophobic surface: 514.711	Hydrophilic surface: 198.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.