MMsINC Database Search


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MMsINC code: MMs00245264

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccccc1C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H20FN3O/c1-13-6-7-17-18(12-13)23-19(22-17)14-8-10-24(11-9-14)20(25)15-4-2-3-5-16(15)21/h2-7,12,14H,8-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4632 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.70175	SlogP: 4.03022	Reactive groups: 0

Topological Properties
Globularity: 0.0875491	Sterimol/B1: 3.11227	Sterimol/B2: 3.51158	Sterimol/B3: 4.8039
Sterimol/B4: 5.78021	Sterimol/L: 17.5645

Surface and Volume Properties
Accessible surface: 588.353	Positive charged surface: 358.114	Negative charged surface: 230.239	Volume: 322.25
Hydrophobic surface: 522.136	Hydrophilic surface: 66.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.