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CHEMDIV-ZINC05043980

MMsINC code: MMs00982898

Type: Ionized
Formula: C₂₂H₃₁FN₃O₃+

SMILES:

Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NCCCOCC

InChI:

InChI=1/C22H30FN3O3/c1-3-28-14-6-11-24-21(27)17-9-12-26(13-10-17)15-20-16(2)29-22(25-20)18-7-4-5-8-19(18)23/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2237 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.506 g/mol	logS: -4.64647	SlogP: 2.39322	Reactive groups: 0

Topological Properties
Globularity: 0.0846213	Sterimol/B1: 3.1856	Sterimol/B2: 3.62427	Sterimol/B3: 5.92514
Sterimol/B4: 9.49238	Sterimol/L: 18.91

Surface and Volume Properties
Accessible surface: 753.863	Positive charged surface: 555.407	Negative charged surface: 198.455	Volume: 406.125
Hydrophobic surface: 646.147	Hydrophilic surface: 107.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00982897
CHEMDIV-ZINC05043980