MMsINC Database Search


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MMsINC code: MMs02742405

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O=C(N1CCCC1)Cc1nc2c(n1CC(=O)Nc1ccccc1CC)cccc2

InChI:

InChI=1/C23H26N4O2/c1-2-17-9-3-4-10-18(17)25-22(28)16-27-20-12-6-5-11-19(20)24-21(27)15-23(29)26-13-7-8-14-26/h3-6,9-12H,2,7-8,13-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.107 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -4.85652	SlogP: 3.66864	Reactive groups: 0

Topological Properties
Globularity: 0.209832	Sterimol/B1: 2.25672	Sterimol/B2: 2.47864	Sterimol/B3: 7.27987
Sterimol/B4: 10.0518	Sterimol/L: 15.1412

Surface and Volume Properties
Accessible surface: 665.787	Positive charged surface: 449.094	Negative charged surface: 216.693	Volume: 387.875
Hydrophobic surface: 591.75	Hydrophilic surface: 74.037

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.