MMsINC Database Search


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MMsINC code: MMs02654128

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C21H21FN2O/c1-4-24(5-2)21(25)18-13-20(15-7-9-16(22)10-8-15)23-19-11-6-14(3)12-17(18)19/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.234 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -5.83206	SlogP: 4.83132	Reactive groups: 0

Topological Properties
Globularity: 0.10833	Sterimol/B1: 2.29587	Sterimol/B2: 4.82053	Sterimol/B3: 5.94474
Sterimol/B4: 8.20034	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 596.144	Positive charged surface: 339.861	Negative charged surface: 248.497	Volume: 335.5
Hydrophobic surface: 512.934	Hydrophilic surface: 83.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.