MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00995566

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C(C)(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C24H31N3O2/c1-18-10-5-8-13-21(18)29-17-9-16-27-20-12-7-6-11-19(20)26-22(27)14-15-25-23(28)24(2,3)4/h5-8,10-13H,9,14-17H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3815 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -4.55764	SlogP: 4.78499	Reactive groups: 0

Topological Properties
Globularity: 0.143068	Sterimol/B1: 2.01148	Sterimol/B2: 4.66071	Sterimol/B3: 6.5798
Sterimol/B4: 11.6026	Sterimol/L: 16.2119

Surface and Volume Properties
Accessible surface: 749.698	Positive charged surface: 481.214	Negative charged surface: 268.485	Volume: 410.5
Hydrophobic surface: 641.566	Hydrophilic surface: 108.132

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.