MMsINC Database Search


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MMsINC code: MMs03117606

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(CC(C)C)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C23H34N4O3/c1-19(2)16-27(23(29)24-15-20-9-6-5-7-10-20)18-22(28)26(13-14-30-4)17-21-11-8-12-25(21)3/h5-12,19H,13-18H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5476 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -2.46426	SlogP: 3.7599	Reactive groups: 0

Topological Properties
Globularity: 0.0777323	Sterimol/B1: 2.36221	Sterimol/B2: 2.60495	Sterimol/B3: 4.60596
Sterimol/B4: 10.6656	Sterimol/L: 17.6564

Surface and Volume Properties
Accessible surface: 735.435	Positive charged surface: 528.79	Negative charged surface: 206.645	Volume: 431.375
Hydrophobic surface: 629.266	Hydrophilic surface: 106.169

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.