MMsINC Database Search


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MMsINC code: MMs00249098

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN(CC1=Cc2cc(C)c(cc2NC1=O)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.728 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.30944	SlogP: 4.09314	Reactive groups: 0

Topological Properties
Globularity: 0.0432119	Sterimol/B1: 2.98134	Sterimol/B2: 3.78337	Sterimol/B3: 3.83664
Sterimol/B4: 5.77252	Sterimol/L: 18.0483

Surface and Volume Properties
Accessible surface: 588.26	Positive charged surface: 339.143	Negative charged surface: 249.117	Volume: 339
Hydrophobic surface: 491.506	Hydrophilic surface: 96.754

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.