MMsINC Database Search


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MMsINC code: MMs01059022

Type: Neutral
Formula: C₂₃H₂₆N₄O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C23H26N4O3/c1-2-20-25-19-4-3-11-24-22(19)27(20)18-7-5-17(6-8-18)16-21(28)26-12-9-23(10-13-26)29-14-15-30-23/h3-8,11H,2,9-10,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.77 kcal/mol

Physical Properties
Molecular Weight: 406.486 g/mol	logS: -4.8395	SlogP: 2.89084	Reactive groups: 0

Topological Properties
Globularity: 0.0360097	Sterimol/B1: 2.54182	Sterimol/B2: 3.25069	Sterimol/B3: 4.15124
Sterimol/B4: 9.07055	Sterimol/L: 20.4271

Surface and Volume Properties
Accessible surface: 690.937	Positive charged surface: 521.797	Negative charged surface: 169.14	Volume: 392.5
Hydrophobic surface: 598.898	Hydrophilic surface: 92.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.