MMsINC Database Search


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MMsINC code: MMs03259141

Type: Neutral
Formula: C₂₃H₂₆N₄O₄

SMILES:

O(C)c1ccc(\N=C\2/c3c(N(CN4CCN(CC4)C(OCC)=O)C/2=O)cccc3)cc1

InChI:

InChI=1/C23H26N4O4/c1-3-31-23(29)26-14-12-25(13-15-26)16-27-20-7-5-4-6-19(20)21(22(27)28)24-17-8-10-18(30-2)11-9-17/h4-11H,3,12-16H2,1-2H3/b24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.55 kcal/mol

Physical Properties
Molecular Weight: 422.485 g/mol	logS: -4.12658	SlogP: 2.8942	Reactive groups: 0

Topological Properties
Globularity: 0.074569	Sterimol/B1: 3.20455	Sterimol/B2: 5.12568	Sterimol/B3: 5.26652
Sterimol/B4: 8.1145	Sterimol/L: 19.6122

Surface and Volume Properties
Accessible surface: 717.906	Positive charged surface: 524.94	Negative charged surface: 192.966	Volume: 404.625
Hydrophobic surface: 609.438	Hydrophilic surface: 108.468

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.