MMsINC Database Search


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MMsINC code: MMs01309497

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(C)C

InChI:

InChI=1/C20H20FN3O/c1-24(2)12-11-22-20(25)17-13-19(14-7-9-15(21)10-8-14)23-18-6-4-3-5-16(17)18/h3-10,13H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4779 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -4.7076	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0175289	Sterimol/B1: 2.39125	Sterimol/B2: 3.69298	Sterimol/B3: 6.66113
Sterimol/B4: 7.54388	Sterimol/L: 16.0553

Surface and Volume Properties
Accessible surface: 609.299	Positive charged surface: 388.71	Negative charged surface: 209.776	Volume: 327.75
Hydrophobic surface: 552.889	Hydrophilic surface: 56.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01309498
ENAMINE-ZINC03215334