MMsINC Database Search


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MMsINC code: MMs01174076

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCC(C)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C23H27N3O/c1-16(2)12-13-24-23(27)22-15-20(19-8-6-5-7-9-19)25-26(22)21-11-10-17(3)14-18(21)4/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.088 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.42683	SlogP: 4.93204	Reactive groups: 0

Topological Properties
Globularity: 0.0541671	Sterimol/B1: 2.40065	Sterimol/B2: 3.28086	Sterimol/B3: 4.73278
Sterimol/B4: 8.84921	Sterimol/L: 18.7394

Surface and Volume Properties
Accessible surface: 645.268	Positive charged surface: 398.45	Negative charged surface: 246.818	Volume: 377.75
Hydrophobic surface: 557.898	Hydrophilic surface: 87.37

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.