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MMsINC code: MMs01152143

Type: Neutral
Formula: C₂₃H₂₉F₂N₃O

SMILES:

Fc1cc(ccc1F)Cn1c2c(CCCC2)c(C)c1C(=O)NCCN1CCCC1

InChI:

InChI=1/C23H29F2N3O/c1-16-18-6-2-3-7-21(18)28(15-17-8-9-19(24)20(25)14-17)22(16)23(29)26-10-13-27-11-4-5-12-27/h8-9,14H,2-7,10-13,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4829 kcal/mol

Physical Properties
Molecular Weight: 401.501 g/mol	logS: -4.07857	SlogP: 4.09376	Reactive groups: 0

Topological Properties
Globularity: 0.0835401	Sterimol/B1: 2.18443	Sterimol/B2: 2.32454	Sterimol/B3: 5.86998
Sterimol/B4: 10.0051	Sterimol/L: 17.1855

Surface and Volume Properties
Accessible surface: 688.417	Positive charged surface: 481.734	Negative charged surface: 206.684	Volume: 393.375
Hydrophobic surface: 641.645	Hydrophilic surface: 46.772

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

MMs01152144
COMGENEX-ZINC04608196