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CHEMDIV-ZINC06877655

MMsINC code: MMs01053122

Type: Ionized
Formula: C₂₅H₂₉FN₃O₂+

SMILES:

Fc1ccccc1NC(=O)N(Cc1oc(cc1)C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C25H28FN3O2/c1-19-11-12-22(31-19)18-29(25(30)27-24-10-6-5-9-23(24)26)21-13-15-28(16-14-21)17-20-7-3-2-4-8-20/h2-12,21H,13-18H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.297 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.524 g/mol	logS: -5.64382	SlogP: 4.54152	Reactive groups: 0

Topological Properties
Globularity: 0.0786605	Sterimol/B1: 2.15722	Sterimol/B2: 2.69824	Sterimol/B3: 4.86976
Sterimol/B4: 12.4149	Sterimol/L: 17.3621

Surface and Volume Properties
Accessible surface: 714.107	Positive charged surface: 450.143	Negative charged surface: 263.964	Volume: 424.75
Hydrophobic surface: 672.759	Hydrophilic surface: 41.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01053121
CHEMDIV-ZINC06877655