MMsINC Database Search


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MMsINC code: MMs00904361

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NC1CCCCCC1)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C23H27N3O/c1-16-8-7-11-20(14-16)26-17(2)24-21-15-18(12-13-22(21)26)23(27)25-19-9-5-3-4-6-10-19/h7-8,11-15,19H,3-6,9-10H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.515 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.12115	SlogP: 5.09494	Reactive groups: 0

Topological Properties
Globularity: 0.0476198	Sterimol/B1: 2.28267	Sterimol/B2: 3.17928	Sterimol/B3: 5.63224
Sterimol/B4: 6.3453	Sterimol/L: 19.5254

Surface and Volume Properties
Accessible surface: 656.851	Positive charged surface: 426.484	Negative charged surface: 230.367	Volume: 373.25
Hydrophobic surface: 596.656	Hydrophilic surface: 60.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.