MMsINC Database Search


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MMsINC code: MMs00245488

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)CC

InChI:

InChI=1/C21H21FN2O2/c1-3-20(25)24(12-15-5-7-18(22)8-6-15)13-17-11-16-10-14(2)4-9-19(16)23-21(17)26/h4-11H,3,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1166 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.03729	SlogP: 4.17482	Reactive groups: 0

Topological Properties
Globularity: 0.0573038	Sterimol/B1: 2.22345	Sterimol/B2: 2.86275	Sterimol/B3: 4.00207
Sterimol/B4: 9.71833	Sterimol/L: 16.3132

Surface and Volume Properties
Accessible surface: 609.096	Positive charged surface: 366.008	Negative charged surface: 243.089	Volume: 339
Hydrophobic surface: 512.967	Hydrophilic surface: 96.129

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.