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IFLAB-ZINC04303797

MMsINC code: MMs02037323

Type: Ionized
Formula: C₂₃H₂₉FN₃O₃+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C(CNC(=O)CCC)c1cc2OCOc2cc1

InChI:

InChI=1/C23H28FN3O3/c1-2-5-23(28)25-15-20(17-8-9-21-22(14-17)30-16-29-21)27-12-10-26(11-13-27)19-7-4-3-6-18(19)24/h3-4,6-9,14,20H,2,5,10-13,15-16H2,1H3,(H,25,28)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.588 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.501 g/mol	logS: -4.24953	SlogP: 2.0124	Reactive groups: 0

Topological Properties
Globularity: 0.0596393	Sterimol/B1: 2.60804	Sterimol/B2: 3.10254	Sterimol/B3: 4.45662
Sterimol/B4: 8.86848	Sterimol/L: 20.1005

Surface and Volume Properties
Accessible surface: 693.5	Positive charged surface: 506.742	Negative charged surface: 186.758	Volume: 406.25
Hydrophobic surface: 557.89	Hydrophilic surface: 135.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02037322
IFLAB-ZINC04303797