MMsINC Database Search


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MMsINC code: MMs01071495

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C22H19FN4O2/c1-14-8-9-18(11-15(14)2)27-22(29)19-7-4-10-24-21(19)26(27)13-20(28)25-17-6-3-5-16(23)12-17/h3-12H,13H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.681 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.49248	SlogP: 3.85804	Reactive groups: 0

Topological Properties
Globularity: 0.178359	Sterimol/B1: 3.50097	Sterimol/B2: 4.26074	Sterimol/B3: 4.90033
Sterimol/B4: 10.6232	Sterimol/L: 14.1776

Surface and Volume Properties
Accessible surface: 655.604	Positive charged surface: 383.089	Negative charged surface: 272.515	Volume: 361.75
Hydrophobic surface: 565.7	Hydrophilic surface: 89.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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.