MMsINC Database Search


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MMsINC code: MMs00166526

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O1c2c(-c3nc(nc(NC(=O)C)c3C1=O)-c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C23H22N4O3/c1-4-27(5-2)16-12-10-15(11-13-16)21-25-20-17-8-6-7-9-18(17)30-23(29)19(20)22(26-21)24-14(3)28/h6-13H,4-5H2,1-3H3,(H,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.325 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -7.35142	SlogP: 4.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0266118	Sterimol/B1: 2.04094	Sterimol/B2: 4.37488	Sterimol/B3: 4.71518
Sterimol/B4: 9.93873	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 662.13	Positive charged surface: 401.371	Negative charged surface: 250.678	Volume: 384.75
Hydrophobic surface: 484.638	Hydrophilic surface: 177.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.