MMsINC Database Search


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MMsINC code: MMs02527611

Type: Neutral
Formula: C₁₉H₁₉FN₄O₃

SMILES:

Fc1ccc(N2C(=O)C(N(Cc3ncccc3)C2=O)CC(=O)NCC)cc1

InChI:

InChI=1/C19H19FN4O3/c1-2-21-17(25)11-16-18(26)24(15-8-6-13(20)7-9-15)19(27)23(16)12-14-5-3-4-10-22-14/h3-10,16H,2,11-12H2,1H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3708 kcal/mol

Physical Properties
Molecular Weight: 370.384 g/mol	logS: -3.09172	SlogP: 2.3507	Reactive groups: 0

Topological Properties
Globularity: 0.124273	Sterimol/B1: 2.45629	Sterimol/B2: 2.78003	Sterimol/B3: 5.08025
Sterimol/B4: 9.88861	Sterimol/L: 15.2978

Surface and Volume Properties
Accessible surface: 605.088	Positive charged surface: 382.141	Negative charged surface: 222.947	Volume: 336.25
Hydrophobic surface: 489.431	Hydrophilic surface: 115.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.