MMsINC Database Search


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MMsINC code: MMs01036095

Type: Neutral
Formula: C₂₅H₂₆N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C25H26N4O2/c1-16-20(14-15-23(30)27-21-12-8-9-13-22(21)31-4)17(2)26-25-24(16)18(3)28-29(25)19-10-6-5-7-11-19/h5-13H,14-15H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.154 kcal/mol

Physical Properties
Molecular Weight: 414.509 g/mol	logS: -6.42885	SlogP: 4.92563	Reactive groups: 0

Topological Properties
Globularity: 0.0677428	Sterimol/B1: 3.07622	Sterimol/B2: 3.78968	Sterimol/B3: 4.66249
Sterimol/B4: 7.53836	Sterimol/L: 20.4765

Surface and Volume Properties
Accessible surface: 721.854	Positive charged surface: 455.129	Negative charged surface: 260.7	Volume: 412.5
Hydrophobic surface: 664.441	Hydrophilic surface: 57.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.