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CHEMDIV-ZINC06749104

MMsINC code: MMs01011631

Type: Ionized
Formula: C₂₃H₂₅FN₃O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC\N=C\1/C(C(=O)C/1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H24FN3O2/c1-16-6-8-17(9-7-16)20-21(23(29)22(20)28)25-10-11-26-12-14-27(15-13-26)19-5-3-2-4-18(19)24/h2-9,20H,10-15H2,1H3/p+1/b25-21+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.686 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.47 g/mol	logS: -5.04512	SlogP: 1.21562	Reactive groups: 0

Topological Properties
Globularity: 0.0941691	Sterimol/B1: 2.28531	Sterimol/B2: 4.13232	Sterimol/B3: 4.56238
Sterimol/B4: 9.48936	Sterimol/L: 19.15

Surface and Volume Properties
Accessible surface: 696.24	Positive charged surface: 422.714	Negative charged surface: 262.178	Volume: 388.75
Hydrophobic surface: 542.255	Hydrophilic surface: 153.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01011628
CHEMDIV-ZINC06749104