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MMsINC code: MMs01195137

Type: Neutral
Formula: C₂₄H₂₆FN₃O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN1CCCC1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.691 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -5.14592	SlogP: 4.41742	Reactive groups: 0

Topological Properties
Globularity: 0.0313656	Sterimol/B1: 1.969	Sterimol/B2: 3.08517	Sterimol/B3: 3.65892
Sterimol/B4: 9.62353	Sterimol/L: 19.1648

Surface and Volume Properties
Accessible surface: 687.742	Positive charged surface: 446.609	Negative charged surface: 241.133	Volume: 390.625
Hydrophobic surface: 640.438	Hydrophilic surface: 47.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01195138
COMGENEX-ZINC06724514