MMsINC Database Search


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MMsINC code: MMs01146516

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6031 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -2.77771	SlogP: 3.904	Reactive groups: 0

Topological Properties
Globularity: 0.0725561	Sterimol/B1: 2.16934	Sterimol/B2: 3.54001	Sterimol/B3: 3.70573
Sterimol/B4: 11.5112	Sterimol/L: 17.3243

Surface and Volume Properties
Accessible surface: 768.828	Positive charged surface: 560.163	Negative charged surface: 208.666	Volume: 429.875
Hydrophobic surface: 671.415	Hydrophilic surface: 97.413

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.