MMsINC Database Search


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MMsINC code: MMs01022404

Type: Neutral
Formula: C₁₉H₂₃FN₄O₂

SMILES:

Fc1cc2N(CC(=O)NCCN(CC)CC)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C19H23FN4O2/c1-3-22(4-2)11-9-21-18(25)13-24-17-12-14(20)7-8-15(17)23-10-5-6-16(23)19(24)26/h5-8,10,12H,3-4,9,11,13H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1246 kcal/mol

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -2.93725	SlogP: 2.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0708968	Sterimol/B1: 3.07297	Sterimol/B2: 3.42143	Sterimol/B3: 4.98319
Sterimol/B4: 7.57503	Sterimol/L: 16.9382

Surface and Volume Properties
Accessible surface: 634.222	Positive charged surface: 384.672	Negative charged surface: 249.55	Volume: 343.625
Hydrophobic surface: 481.183	Hydrophilic surface: 153.039

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

MMs01022405
CHEMDIV-ZINC06782417