MMsINC Database Search


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MMsINC code: MMs01172721

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC(C)C)C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C23H34N4O3/c1-18(2)15-27(23(29)24-21-11-7-6-9-19(21)3)17-22(28)26(13-14-30-5)16-20-10-8-12-25(20)4/h6-12,18H,13-17H2,1-5H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4765 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -2.68069	SlogP: 4.12422	Reactive groups: 0

Topological Properties
Globularity: 0.216701	Sterimol/B1: 3.03695	Sterimol/B2: 4.71017	Sterimol/B3: 7.46431
Sterimol/B4: 7.83016	Sterimol/L: 16.716

Surface and Volume Properties
Accessible surface: 734.075	Positive charged surface: 522.585	Negative charged surface: 211.489	Volume: 432.375
Hydrophobic surface: 637.882	Hydrophilic surface: 96.193

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.