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NCID-ZINC05495781

MMsINC code: MMs02467251

Type: Ionized
Formula: C₂₄H₃₀FN₃O+2

SMILES:

Fc1ccc(cc1)C(O)CCC[NH+]1CC2[NH+](CCc3[nH]c4c(c23)cccc4)CC1

InChI:

InChI=1/C24H28FN3O/c25-18-9-7-17(8-10-18)23(29)6-3-12-27-14-15-28-13-11-21-24(22(28)16-27)19-4-1-2-5-20(19)26-21/h1-2,4-5,7-10,22-23,26,29H,3,6,11-16H2/p+2/t22-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.23 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.522 g/mol	logS: -4.14485	SlogP: 1.39237	Reactive groups: 0

Topological Properties
Globularity: 0.0376619	Sterimol/B1: 2.53535	Sterimol/B2: 3.07548	Sterimol/B3: 4.41748
Sterimol/B4: 9.31756	Sterimol/L: 19.7431

Surface and Volume Properties
Accessible surface: 688.556	Positive charged surface: 481.189	Negative charged surface: 202.937	Volume: 398.375
Hydrophobic surface: 584.051	Hydrophilic surface: 104.505

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

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:

MMs02467250
NCID-ZINC05495781