MMsINC Database Search


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MMsINC code: MMs00974331

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)c2nc3c(ccc(O)c3)c(c2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.69 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.48963	SlogP: 3.71452	Reactive groups: 0

Topological Properties
Globularity: 0.0320509	Sterimol/B1: 2.31753	Sterimol/B2: 2.53085	Sterimol/B3: 3.80815
Sterimol/B4: 7.81607	Sterimol/L: 18.3416

Surface and Volume Properties
Accessible surface: 582.364	Positive charged surface: 368.544	Negative charged surface: 208.51	Volume: 320.625
Hydrophobic surface: 491.73	Hydrophilic surface: 90.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.