MMsINC Database Search


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MMsINC code: MMs01843325

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCC(CC3)Cc3ccccc3)c2cc1

InChI:

InChI=1/C23H24N4O/c1-28-18-7-8-19-20(14-18)26-22-21(19)24-15-25-23(22)27-11-9-17(10-12-27)13-16-5-3-2-4-6-16/h2-8,14-15,17,26H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.389 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -5.4537	SlogP: 4.57877	Reactive groups: 0

Topological Properties
Globularity: 0.0410572	Sterimol/B1: 2.96761	Sterimol/B2: 3.43036	Sterimol/B3: 3.84715
Sterimol/B4: 9.00834	Sterimol/L: 18.1824

Surface and Volume Properties
Accessible surface: 654.062	Positive charged surface: 459.661	Negative charged surface: 188.423	Volume: 369.75
Hydrophobic surface: 556.295	Hydrophilic surface: 97.767

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: 0

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Ions/Tautomers related molecules: no related molecules available.