MMsINC Database Search


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MMsINC code: MMs02610915

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccccc1-c1nc(nc(N2CCN(CC2)C(OCC)=O)c1)C

InChI:

InChI=1/C18H21FN4O2/c1-3-25-18(24)23-10-8-22(9-11-23)17-12-16(20-13(2)21-17)14-6-4-5-7-15(14)19/h4-7,12H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3259 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -3.82831	SlogP: 2.86962	Reactive groups: 0

Topological Properties
Globularity: 0.0501316	Sterimol/B1: 2.30514	Sterimol/B2: 3.37483	Sterimol/B3: 5.25296
Sterimol/B4: 8.07824	Sterimol/L: 18.0923

Surface and Volume Properties
Accessible surface: 617.474	Positive charged surface: 430.373	Negative charged surface: 181.77	Volume: 328.25
Hydrophobic surface: 517.762	Hydrophilic surface: 99.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.