MMsINC Database Search


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MMsINC code: MMs00992983

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C25H26N4O/c1-16-10-12-20(13-11-16)27-23(30)15-14-22-17(2)24-19(4)28-29(25(24)26-18(22)3)21-8-6-5-7-9-21/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)=136.646 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -6.85239	SlogP: 5.22545	Reactive groups: 0

Topological Properties
Globularity: 0.0357978	Sterimol/B1: 3.08418	Sterimol/B2: 3.80201	Sterimol/B3: 4.47185
Sterimol/B4: 6.15962	Sterimol/L: 21.5949

Surface and Volume Properties
Accessible surface: 720.292	Positive charged surface: 423.291	Negative charged surface: 291.19	Volume: 404.75
Hydrophobic surface: 663.375	Hydrophilic surface: 56.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.