MMsINC Database Search


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MMsINC code: MMs03463234

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCNC(C)C

InChI:

InChI=1/C18H22FN3O3/c1-10(2)20-5-6-21-15-8-16-12(7-14(15)19)17(23)13(18(24)25)9-22(16)11-3-4-11/h7-11,20-21H,3-6H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1743 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -3.10922	SlogP: 2.3692	Reactive groups: 1

Topological Properties
Globularity: 0.028851	Sterimol/B1: 2.48435	Sterimol/B2: 4.08277	Sterimol/B3: 4.1335
Sterimol/B4: 6.91321	Sterimol/L: 18.5351

Surface and Volume Properties
Accessible surface: 612.782	Positive charged surface: 395.68	Negative charged surface: 217.102	Volume: 327
Hydrophobic surface: 367.245	Hydrophilic surface: 245.537

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.