MMsINC Database Search


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MMsINC code: MMs01139718

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(Cc1ccccc1)CC(=O)N1Cc2c(nc(nc2N2CCCC2)C)CC1

InChI:

InChI=1/C21H26N4O2/c1-16-22-19-9-12-25(13-18(19)21(23-16)24-10-5-6-11-24)20(26)15-27-14-17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.633 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -3.35855	SlogP: 3.01949	Reactive groups: 0

Topological Properties
Globularity: 0.0662908	Sterimol/B1: 2.623	Sterimol/B2: 2.84043	Sterimol/B3: 5.29029
Sterimol/B4: 8.25535	Sterimol/L: 18.2824

Surface and Volume Properties
Accessible surface: 678.146	Positive charged surface: 492.25	Negative charged surface: 185.897	Volume: 367.5
Hydrophobic surface: 591.384	Hydrophilic surface: 86.762

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.