MMsINC Database Search


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MMsINC code: MMs01012648

Type: Neutral
Formula: C₂₁H₁₉FN₄O₂

SMILES:

Fc1cc2c(n3c(c2)C(=O)N(N=C3C)CC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C21H19FN4O2/c1-14-24-25(13-20(27)23-10-9-15-5-3-2-4-6-15)21(28)19-12-16-11-17(22)7-8-18(16)26(14)19/h2-8,11-12H,9-10,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2566 kcal/mol

Physical Properties
Molecular Weight: 378.407 g/mol	logS: -4.80897	SlogP: 2.77657	Reactive groups: 0

Topological Properties
Globularity: 0.064067	Sterimol/B1: 2.31035	Sterimol/B2: 3.87955	Sterimol/B3: 4.54329
Sterimol/B4: 7.21758	Sterimol/L: 20.1231

Surface and Volume Properties
Accessible surface: 644.474	Positive charged surface: 362.124	Negative charged surface: 276.873	Volume: 350.75
Hydrophobic surface: 535.47	Hydrophilic surface: 109.004

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.