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MMsINC code: MMs01214121

Type: Neutral
Formula: C₂₁H₂₉FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H28FN3O3/c1-23-11-13-24(14-12-23)20(27)18-15-28-21(9-3-2-4-10-21)25(18)19(26)16-5-7-17(22)8-6-16/h5-8,18H,2-4,9-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.07 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -3.6275	SlogP: 0.684	Reactive groups: 0

Topological Properties
Globularity: 0.13725	Sterimol/B1: 2.55019	Sterimol/B2: 3.68951	Sterimol/B3: 3.966
Sterimol/B4: 8.28723	Sterimol/L: 16.0381

Surface and Volume Properties
Accessible surface: 601.128	Positive charged surface: 463.788	Negative charged surface: 137.339	Volume: 377.75
Hydrophobic surface: 521.291	Hydrophilic surface: 79.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01214122
COMGENEX-ZINC06835267