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CHEMDIV-ZINC04110835

MMsINC code: MMs00926992

Type: Ionized
Formula: C₂₄H₃₁FN₃O₂+

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCC[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C24H30FN3O2/c1-18(2)27(16-19-6-4-3-5-7-19)15-14-26-24(30)22-12-13-23(29)28(22)17-20-8-10-21(25)11-9-20/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9619 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.529 g/mol	logS: -4.42092	SlogP: 2.4592	Reactive groups: 0

Topological Properties
Globularity: 0.122263	Sterimol/B1: 2.92456	Sterimol/B2: 3.87059	Sterimol/B3: 4.74687
Sterimol/B4: 9.24163	Sterimol/L: 14.8269

Surface and Volume Properties
Accessible surface: 717.011	Positive charged surface: 453.936	Negative charged surface: 263.075	Volume: 419
Hydrophobic surface: 598.659	Hydrophilic surface: 118.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00926991
CHEMDIV-ZINC04110835