MMsINC Database Search


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MMsINC code: MMs01305318

Type: Neutral
Formula: C₂₁H₂₀FN₃O

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H20FN3O/c1-24-10-12-25(13-11-24)21(26)18-14-20(15-6-8-16(22)9-7-15)23-19-5-3-2-4-17(18)19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.441 kcal/mol

Physical Properties
Molecular Weight: 349.409 g/mol	logS: -4.75045	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.105245	Sterimol/B1: 2.12886	Sterimol/B2: 3.76209	Sterimol/B3: 5.66751
Sterimol/B4: 9.07716	Sterimol/L: 15.1614

Surface and Volume Properties
Accessible surface: 590.396	Positive charged surface: 376.961	Negative charged surface: 203.123	Volume: 335.125
Hydrophobic surface: 542.007	Hydrophilic surface: 48.389

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

MMs01305319
ENAMINE-ZINC03204266