MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMDIV-ZINC06749352

MMsINC code: MMs01012022

Type: Ionized
Formula: C₂₅H₂₉FN₃O₂+

SMILES:

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

InChI:

InChI=1/C25H28FN3O2/c1-17(2)18-7-9-19(10-8-18)22-23(25(31)24(22)30)27-11-12-28-13-15-29(16-14-28)21-6-4-3-5-20(21)26/h3-10,17,22H,11-16H2,1-2H3/p+1/b27-23-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.524 g/mol	logS: -6.07556	SlogP: 2.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0412589	Sterimol/B1: 2.2059	Sterimol/B2: 3.0001	Sterimol/B3: 6.18287
Sterimol/B4: 6.8224	Sterimol/L: 22.9689

Surface and Volume Properties
Accessible surface: 737.978	Positive charged surface: 473.232	Negative charged surface: 243.958	Volume: 423.75
Hydrophobic surface: 579.67	Hydrophilic surface: 158.308

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

search links for this molecule:

Parent related molecule:

MMs01012019
CHEMDIV-ZINC06749352