MMsINC Database Search


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MMsINC code: MMs01173280

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1ccc(cc1)C)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H29N5O/c1-4-15-29(3)24-21-17-30(25(31)26-20-12-10-18(2)11-13-20)16-14-22(21)27-23(28-24)19-8-6-5-7-9-19/h5-13H,4,14-17H2,1-3H3,(H,26,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.859 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.25698	SlogP: 5.15479	Reactive groups: 0

Topological Properties
Globularity: 0.101947	Sterimol/B1: 2.51317	Sterimol/B2: 3.6532	Sterimol/B3: 5.17804
Sterimol/B4: 11.1179	Sterimol/L: 19.9804

Surface and Volume Properties
Accessible surface: 741.265	Positive charged surface: 497.689	Negative charged surface: 239.012	Volume: 420.25
Hydrophobic surface: 665.831	Hydrophilic surface: 75.434

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.