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MMsINC code: MMs01188260

Type: Ionized
Formula: C₂₀H₁₉FN₃O₃-

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)CCC)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C20H20FN3O3/c1-2-3-19(25)22-11-18-23-16-10-14(20(26)27)6-9-17(16)24(18)12-13-4-7-15(21)8-5-13/h4-10H,2-3,11-12H2,1H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5442 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -4.69362	SlogP: 2.5363	Reactive groups: 0

Topological Properties
Globularity: 0.121608	Sterimol/B1: 2.48187	Sterimol/B2: 3.33322	Sterimol/B3: 5.52384
Sterimol/B4: 5.67232	Sterimol/L: 17.4498

Surface and Volume Properties
Accessible surface: 582.868	Positive charged surface: 324.747	Negative charged surface: 258.12	Volume: 343.625
Hydrophobic surface: 392.67	Hydrophilic surface: 190.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01188259
COMGENEX-ZINC06696485