MMsINC Database Search


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MMsINC code: MMs01140525

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1)c1ccccc1

InChI:

InChI=1/C25H28N4O2/c1-3-15-28(2)25-21-17-29(23(30)18-31-20-12-8-5-9-13-20)16-14-22(21)26-24(27-25)19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.397 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -5.9627	SlogP: 4.21987	Reactive groups: 0

Topological Properties
Globularity: 0.0494143	Sterimol/B1: 2.57029	Sterimol/B2: 2.94128	Sterimol/B3: 4.98555
Sterimol/B4: 11.8325	Sterimol/L: 19.9503

Surface and Volume Properties
Accessible surface: 746.357	Positive charged surface: 489.897	Negative charged surface: 250.249	Volume: 421.125
Hydrophobic surface: 658.688	Hydrophilic surface: 87.669

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.