MMsINC Database Search


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MMsINC code: MMs03428624

Type: Neutral
Formula: C₂₃H₂₈FN₅O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NCC(C)(C)C

InChI:

InChI=1/C23H28FN5O/c1-23(2,3)15-26-19-5-4-8-25-21(19)28-9-11-29(12-10-28)22(30)20-14-16-13-17(24)6-7-18(16)27-20/h4-8,13-14,26-27H,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.473 kcal/mol

Physical Properties
Molecular Weight: 409.509 g/mol	logS: -3.81551	SlogP: 4.1224	Reactive groups: 0

Topological Properties
Globularity: 0.100425	Sterimol/B1: 2.45606	Sterimol/B2: 3.73901	Sterimol/B3: 4.82924
Sterimol/B4: 9.11911	Sterimol/L: 18.6638

Surface and Volume Properties
Accessible surface: 691.177	Positive charged surface: 450.736	Negative charged surface: 234.599	Volume: 401.375
Hydrophobic surface: 573.603	Hydrophilic surface: 117.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.