MMsINC Database Search


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MMsINC code: MMs01281380

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CC(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H25N3O2/c1-25(2,3)17-12-14-18(15-13-17)30-16-23(29)26-20-9-5-4-8-19(20)24-27-21-10-6-7-11-22(21)28-24/h4-15H,16H2,1-3H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.072 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -8.55663	SlogP: 5.5449	Reactive groups: 0

Topological Properties
Globularity: 0.0198822	Sterimol/B1: 2.4789	Sterimol/B2: 4.37622	Sterimol/B3: 6.46621
Sterimol/B4: 7.27322	Sterimol/L: 18.6279

Surface and Volume Properties
Accessible surface: 710.448	Positive charged surface: 426.953	Negative charged surface: 283.494	Volume: 398.125
Hydrophobic surface: 591.189	Hydrophilic surface: 119.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.