MMsINC Database Search


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MMsINC code: MMs00643217

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(nc(c1)-c1ccccc1)N1CCCCC1

InChI:

InChI=1/C23H25N3O2/c1-27-21-12-11-18(15-22(21)28-2)20-16-19(17-9-5-3-6-10-17)24-23(25-20)26-13-7-4-8-14-26/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.756 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.46216	SlogP: 4.8181	Reactive groups: 0

Topological Properties
Globularity: 0.026253	Sterimol/B1: 2.9221	Sterimol/B2: 3.33303	Sterimol/B3: 6.94428
Sterimol/B4: 7.13664	Sterimol/L: 16.57

Surface and Volume Properties
Accessible surface: 671.779	Positive charged surface: 471.768	Negative charged surface: 188.911	Volume: 377.5
Hydrophobic surface: 614.801	Hydrophilic surface: 56.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.