MMsINC Database Search


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MMsINC code: MMs00993125

Type: Neutral
Formula: C₂₅H₃₂N₄O

SMILES:

O=C(N1CCC(CC1)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C25H32N4O/c1-16-6-8-21(9-7-16)29-25-24(20(5)27-29)18(3)22(19(4)26-25)10-11-23(30)28-14-12-17(2)13-15-28/h6-9,17H,10-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.475 kcal/mol

Physical Properties
Molecular Weight: 404.558 g/mol	logS: -6.19191	SlogP: 4.84525	Reactive groups: 0

Topological Properties
Globularity: 0.0805894	Sterimol/B1: 2.5255	Sterimol/B2: 3.38187	Sterimol/B3: 5.41664
Sterimol/B4: 8.25136	Sterimol/L: 21.0897

Surface and Volume Properties
Accessible surface: 732.519	Positive charged surface: 483.949	Negative charged surface: 242.318	Volume: 417.875
Hydrophobic surface: 667.05	Hydrophilic surface: 65.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.