MMsINC Database Search


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MMsINC code: MMs01191159

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1cc(ccc1)Cn1c(C(=O)NCc2ncccc2)c(C)c(CC)c1C

InChI:

InChI=1/C23H27N3O2/c1-5-21-16(2)22(23(27)25-14-19-10-6-7-12-24-19)26(17(21)3)15-18-9-8-11-20(13-18)28-4/h6-13H,5,14-15H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.43 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -3.65167	SlogP: 4.58201	Reactive groups: 0

Topological Properties
Globularity: 0.152163	Sterimol/B1: 3.1485	Sterimol/B2: 5.1337	Sterimol/B3: 5.3876
Sterimol/B4: 7.87362	Sterimol/L: 16.0948

Surface and Volume Properties
Accessible surface: 627.627	Positive charged surface: 436.835	Negative charged surface: 190.792	Volume: 385.5
Hydrophobic surface: 533.481	Hydrophilic surface: 94.146

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

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Ions/Tautomers related molecules: no related molecules available.