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MMsINC code: MMs01164290

Type: Ionized
Formula: C₂₃H₂₆FN₄O₂+

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CC[NH+](CC1)CC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25FN4O2/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(17-4-6-18(24)7-5-17)25-28(22)19-8-10-20(30-2)11-9-19/h4-11,16H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5119 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -4.82194	SlogP: 2.0476	Reactive groups: 0

Topological Properties
Globularity: 0.134858	Sterimol/B1: 2.16765	Sterimol/B2: 2.79468	Sterimol/B3: 7.3576
Sterimol/B4: 8.90305	Sterimol/L: 17.2235

Surface and Volume Properties
Accessible surface: 672.839	Positive charged surface: 446.457	Negative charged surface: 226.381	Volume: 400.5
Hydrophobic surface: 573.887	Hydrophilic surface: 98.952

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01164289
COMGENEX-ZINC04873192