MMsINC Database Search


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MMsINC code: MMs02805482

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC)c1ccc(\N=C\2/c3c(N(CN4CCC(CC4)C)C/2=O)cccc3)cc1

InChI:

InChI=1/C23H27N3O2/c1-3-28-19-10-8-18(9-11-19)24-22-20-6-4-5-7-21(20)26(23(22)27)16-25-14-12-17(2)13-15-25/h4-11,17H,3,12-16H2,1-2H3/b24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9479 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.10371	SlogP: 4.2421	Reactive groups: 0

Topological Properties
Globularity: 0.0687589	Sterimol/B1: 3.52929	Sterimol/B2: 4.69034	Sterimol/B3: 4.69664
Sterimol/B4: 5.14533	Sterimol/L: 20.0755

Surface and Volume Properties
Accessible surface: 669.607	Positive charged surface: 462.039	Negative charged surface: 207.568	Volume: 381.375
Hydrophobic surface: 552.209	Hydrophilic surface: 117.398

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.