MMsINC Database Search


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MMsINC code: MMs01060189

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

o1c(ccc1C)CNC(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1

InChI:

InChI=1/C25H26N2O2/c1-16-6-5-7-20(12-16)15-27-19(4)18(3)23-13-21(9-11-24(23)27)25(28)26-14-22-10-8-17(2)29-22/h5-13H,14-15H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6816 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -6.26346	SlogP: 5.97908	Reactive groups: 0

Topological Properties
Globularity: 0.0576187	Sterimol/B1: 2.80424	Sterimol/B2: 3.5467	Sterimol/B3: 5.05711
Sterimol/B4: 8.38448	Sterimol/L: 19.8989

Surface and Volume Properties
Accessible surface: 705.522	Positive charged surface: 408.423	Negative charged surface: 291.731	Volume: 399.375
Hydrophobic surface: 629.482	Hydrophilic surface: 76.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.