MMsINC Database Search


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MMsINC code: MMs03640657

Type: Neutral
Formula: C₂₅H₂₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)N2CC(CC(C2)C)C)c1C

InChI:

InChI=1/C25H28N2O2/c1-16-13-17(2)15-27(14-16)25(28)23-18(3)24(19-9-11-20(29-4)12-10-19)26-22-8-6-5-7-21(22)23/h5-12,16-17H,13-15H2,1-4H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.104 kcal/mol

Physical Properties
Molecular Weight: 388.511 g/mol	logS: -5.77728	SlogP: 5.33692	Reactive groups: 0

Topological Properties
Globularity: 0.107505	Sterimol/B1: 3.14175	Sterimol/B2: 3.75	Sterimol/B3: 5.92206
Sterimol/B4: 8.70281	Sterimol/L: 17.5813

Surface and Volume Properties
Accessible surface: 658.978	Positive charged surface: 435.758	Negative charged surface: 218.441	Volume: 395.5
Hydrophobic surface: 567.634	Hydrophilic surface: 91.344

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.