MMsINC Database Search


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MMsINC code: MMs00265928

Type: Neutral
Formula: C₂₀H₂₁FN₄O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC

InChI:

InChI=1/C20H21FN4O2/c1-3-19(26)22-11-10-18-24-16-12-15(8-9-17(16)25(18)2)23-20(27)13-4-6-14(21)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9755 kcal/mol

Physical Properties
Molecular Weight: 368.412 g/mol	logS: -4.21211	SlogP: 3.39257	Reactive groups: 0

Topological Properties
Globularity: 0.0190143	Sterimol/B1: 2.38003	Sterimol/B2: 3.17463	Sterimol/B3: 4.60458
Sterimol/B4: 6.73493	Sterimol/L: 22.7249

Surface and Volume Properties
Accessible surface: 662.204	Positive charged surface: 417.022	Negative charged surface: 245.182	Volume: 347
Hydrophobic surface: 529.631	Hydrophilic surface: 132.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.