MMsINC Database Search


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MMsINC code: MMs00387186

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCCNc1nc2cc(ccc2cc1CC)C

InChI:

InChI=1/C21H22FN3O/c1-3-15-13-17-5-4-14(2)12-19(17)25-20(15)23-10-11-24-21(26)16-6-8-18(22)9-7-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5363 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -5.4662	SlogP: 4.08659	Reactive groups: 0

Topological Properties
Globularity: 0.0140406	Sterimol/B1: 2.08079	Sterimol/B2: 2.55402	Sterimol/B3: 3.58661
Sterimol/B4: 10.1608	Sterimol/L: 18.6358

Surface and Volume Properties
Accessible surface: 650.19	Positive charged surface: 390.006	Negative charged surface: 254.508	Volume: 346.125
Hydrophobic surface: 559.667	Hydrophilic surface: 90.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.