MMsINC Database Search


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MMsINC code: MMs01016300

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CCCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C25H25N3O2/c1-19-12-14-21(15-13-19)30-17-7-16-28-23-11-6-5-10-22(23)27-24(28)18-26-25(29)20-8-3-2-4-9-20/h2-6,8-15H,7,16-18H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3483 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.96485	SlogP: 5.27662	Reactive groups: 0

Topological Properties
Globularity: 0.115042	Sterimol/B1: 4.09765	Sterimol/B2: 4.57718	Sterimol/B3: 5.17502
Sterimol/B4: 9.97198	Sterimol/L: 17.7023

Surface and Volume Properties
Accessible surface: 732.536	Positive charged surface: 426.842	Negative charged surface: 305.694	Volume: 402.875
Hydrophobic surface: 656.738	Hydrophilic surface: 75.798

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.