MMsINC Database Search


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MMsINC code: MMs03878412

Type: Neutral
Formula: C₂₄H₂₆N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3NCCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C24H26N4O/c1-17(2)13-14-25-23-22-21(18-7-5-4-6-8-18)15-28(24(22)27-16-26-23)19-9-11-20(29-3)12-10-19/h4-12,15-17H,13-14H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.55 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -7.67647	SlogP: 5.5541	Reactive groups: 0

Topological Properties
Globularity: 0.0371099	Sterimol/B1: 2.51267	Sterimol/B2: 2.88728	Sterimol/B3: 4.25978
Sterimol/B4: 8.93969	Sterimol/L: 20.4992

Surface and Volume Properties
Accessible surface: 695.207	Positive charged surface: 481.587	Negative charged surface: 208.551	Volume: 394.75
Hydrophobic surface: 575.982	Hydrophilic surface: 119.225

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.