MMsINC Database Search


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MMsINC code: MMs01153471

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(C)c1ccccc1C(=O)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H28N4O2/c1-4-15-28(2)24-20-17-29(25(30)19-12-8-9-13-22(19)31-3)16-14-21(20)26-23(27-24)18-10-6-5-7-11-18/h5-13H,4,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.315 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -5.93626	SlogP: 4.46327	Reactive groups: 0

Topological Properties
Globularity: 0.171435	Sterimol/B1: 2.32782	Sterimol/B2: 3.69723	Sterimol/B3: 5.62895
Sterimol/B4: 10.0691	Sterimol/L: 16.8045

Surface and Volume Properties
Accessible surface: 704.563	Positive charged surface: 499.157	Negative charged surface: 199.385	Volume: 418
Hydrophobic surface: 632.017	Hydrophilic surface: 72.546

Pharmacophoric Properties
Hydrogen bond donors: 0	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.