MMsINC Database Search


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MMsINC code: MMs02478530

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2ccc(cc2)C(OCC)=O)C1=N

InChI:

InChI=1/C23H25N3O4/c1-4-26(5-2)18-12-9-16-13-19(21(24)30-20(16)14-18)22(27)25-17-10-7-15(8-11-17)23(28)29-6-3/h7-14,24H,4-6H2,1-3H3,(H,25,27)/b24-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.784 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -6.26855	SlogP: 4.10127	Reactive groups: 0

Topological Properties
Globularity: 0.0137538	Sterimol/B1: 1.56538	Sterimol/B2: 2.34502	Sterimol/B3: 4.66297
Sterimol/B4: 6.77366	Sterimol/L: 23.4408

Surface and Volume Properties
Accessible surface: 719.306	Positive charged surface: 470.994	Negative charged surface: 248.312	Volume: 397.25
Hydrophobic surface: 504.741	Hydrophilic surface: 214.565

Pharmacophoric Properties
Hydrogen bond donors: 2	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.