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CHEMDIV-ZINC06818475

MMsINC code: MMs01041984

Type: Ionized
Formula: C₂₄H₂₇FN₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H26FN3O/c1-17-22(15-23(26-17)19-7-9-20(25)10-8-19)24(29)27-21-11-13-28(14-12-21)16-18-5-3-2-4-6-18/h2-10,15,21,26H,11-14,16H2,1H3,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4004 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.498 g/mol	logS: -5.17156	SlogP: 3.37292	Reactive groups: 0

Topological Properties
Globularity: 0.0722636	Sterimol/B1: 1.97376	Sterimol/B2: 4.36813	Sterimol/B3: 4.71521
Sterimol/B4: 8.74887	Sterimol/L: 19.9684

Surface and Volume Properties
Accessible surface: 710.233	Positive charged surface: 446.692	Negative charged surface: 263.542	Volume: 399.875
Hydrophobic surface: 630.165	Hydrophilic surface: 80.068

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

MMs01041983
CHEMDIV-ZINC06818475