MMsINC Database Search


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MMsINC code: MMs00644558

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)Cn1nc(cc1C)C

InChI:

InChI=1/C23H25N3O2/c1-16-12-17(2)26(24-16)15-20(27)14-25-22-7-5-4-6-19(22)13-23(25)18-8-10-21(28-3)11-9-18/h4-13,20,27H,14-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.63 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -4.56298	SlogP: 4.72414	Reactive groups: 0

Topological Properties
Globularity: 0.108295	Sterimol/B1: 2.25225	Sterimol/B2: 5.36626	Sterimol/B3: 6.60007
Sterimol/B4: 8.33285	Sterimol/L: 14.9121

Surface and Volume Properties
Accessible surface: 657.526	Positive charged surface: 413.946	Negative charged surface: 238.328	Volume: 380.75
Hydrophobic surface: 612.765	Hydrophilic surface: 44.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.