MMsINC Database Search


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MMsINC code: MMs00970580

Type: Neutral
Formula: C₂₅H₂₆N₄O

SMILES:

O=C(NCCc1ccccc1)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C

InChI:

InChI=1/C25H26N4O/c1-18-22(13-14-25(30)26-16-15-20-9-5-3-6-10-20)19(2)29-24(27-18)17-23(28-29)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9657 kcal/mol

Physical Properties
Molecular Weight: 398.51 g/mol	logS: -5.38731	SlogP: 5.02617	Reactive groups: 0

Topological Properties
Globularity: 0.0230713	Sterimol/B1: 2.41488	Sterimol/B2: 3.64679	Sterimol/B3: 3.68756
Sterimol/B4: 8.36446	Sterimol/L: 24.1839

Surface and Volume Properties
Accessible surface: 737.612	Positive charged surface: 425.171	Negative charged surface: 312.44	Volume: 408.5
Hydrophobic surface: 654.697	Hydrophilic surface: 82.915

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.