MMsINC Database Search


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MMsINC code: MMs01071523

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(ccc2)CC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.506 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.53378	SlogP: 3.80357	Reactive groups: 0

Topological Properties
Globularity: 0.181365	Sterimol/B1: 2.58182	Sterimol/B2: 3.74565	Sterimol/B3: 6.11453
Sterimol/B4: 10.2282	Sterimol/L: 14.8269

Surface and Volume Properties
Accessible surface: 660.494	Positive charged surface: 391.105	Negative charged surface: 269.389	Volume: 362.25
Hydrophobic surface: 549.911	Hydrophilic surface: 110.583

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.