MMsINC Database Search


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MMsINC code: MMs01020292

Type: Neutral
Formula: C₂₄H₃₂N₄O

SMILES:

O=C(NCCCC)CCc1c(c2c(nc1C)n(nc2C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C24H32N4O/c1-7-8-13-25-22(29)12-11-21-17(4)23-19(6)27-28(24(23)26-18(21)5)20-10-9-15(2)16(3)14-20/h9-10,14H,7-8,11-13H2,1-6H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.933 kcal/mol

Physical Properties
Molecular Weight: 392.547 g/mol	logS: -6.54665	SlogP: 4.81147	Reactive groups: 0

Topological Properties
Globularity: 0.0558415	Sterimol/B1: 2.72424	Sterimol/B2: 3.65605	Sterimol/B3: 5.72607
Sterimol/B4: 7.62042	Sterimol/L: 22.4392

Surface and Volume Properties
Accessible surface: 743.844	Positive charged surface: 489.844	Negative charged surface: 248.546	Volume: 413.5
Hydrophobic surface: 656.001	Hydrophilic surface: 87.843

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.