MMsINC Database Search


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MMsINC code: MMs00245834

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1ccc(cc1)CCN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)C(C)C

InChI:

InChI=1/C22H25N3O3/c1-15(2)22(27)25(13-12-16-8-10-17(28-3)11-9-16)14-20-23-19-7-5-4-6-18(19)21(26)24-20/h4-11,15H,12-14H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0185 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.54868	SlogP: 3.19587	Reactive groups: 0

Topological Properties
Globularity: 0.140484	Sterimol/B1: 2.25358	Sterimol/B2: 3.71349	Sterimol/B3: 5.30161
Sterimol/B4: 10.4868	Sterimol/L: 16.1906

Surface and Volume Properties
Accessible surface: 671.15	Positive charged surface: 437.413	Negative charged surface: 233.737	Volume: 376.75
Hydrophobic surface: 529.855	Hydrophilic surface: 141.295

Pharmacophoric Properties
Hydrogen bond donors: 1	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.