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MMsINC code: MMs01047729

Type: Neutral
Formula: C₂₄H₂₈FN₃O₂

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NCCN1CCOCC1

InChI:

InChI=1/C24H28FN3O2/c25-21-8-5-19(6-9-21)17-28-18-20(22-3-1-2-4-23(22)28)7-10-24(29)26-11-12-27-13-15-30-16-14-27/h1-6,8-9,18H,7,10-17H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4739 kcal/mol

Physical Properties
Molecular Weight: 409.505 g/mol	logS: -3.91056	SlogP: 3.47607	Reactive groups: 0

Topological Properties
Globularity: 0.0371715	Sterimol/B1: 2.45623	Sterimol/B2: 3.3427	Sterimol/B3: 4.26859
Sterimol/B4: 8.91957	Sterimol/L: 21.8691

Surface and Volume Properties
Accessible surface: 729.191	Positive charged surface: 503.363	Negative charged surface: 221.108	Volume: 404.125
Hydrophobic surface: 646.581	Hydrophilic surface: 82.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01047730
CHEMDIV-ZINC06858247