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MMsINC code: MMs01205323

Type: Ionized
Formula: C₂₃H₃₁FN₃O₂+

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H30FN3O2/c1-17-20-4-2-3-5-21(20)27(16-18-6-8-19(24)9-7-18)22(17)23(28)25-10-11-26-12-14-29-15-13-26/h6-9H,2-5,10-16H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.705 kcal/mol

Physical Properties
Molecular Weight: 400.518 g/mol	logS: -3.4983	SlogP: 1.77396	Reactive groups: 0

Topological Properties
Globularity: 0.125157	Sterimol/B1: 2.2986	Sterimol/B2: 3.14374	Sterimol/B3: 4.88693
Sterimol/B4: 10.6365	Sterimol/L: 15.1069

Surface and Volume Properties
Accessible surface: 656.376	Positive charged surface: 506.794	Negative charged surface: 149.582	Volume: 400.625
Hydrophobic surface: 593.989	Hydrophilic surface: 62.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01205322
COMGENEX-ZINC06773414