MMsINC Database Search


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MMsINC code: MMs01789978

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C22H21N3O3/c1-27-20-8-7-14(11-21(20)28-2)9-10-23-22(26)18-12-16-15-5-3-4-6-17(15)25-19(16)13-24-18/h3-8,11-13,25H,9-10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.869 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.4925	SlogP: 3.70577	Reactive groups: 0

Topological Properties
Globularity: 0.0525996	Sterimol/B1: 2.30724	Sterimol/B2: 4.0855	Sterimol/B3: 4.51279
Sterimol/B4: 6.90422	Sterimol/L: 22.1095

Surface and Volume Properties
Accessible surface: 684.805	Positive charged surface: 470.973	Negative charged surface: 201.77	Volume: 360
Hydrophobic surface: 578.122	Hydrophilic surface: 106.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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.