MMsINC Database Search


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MMsINC code: MMs00235537

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.937 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.50753	SlogP: 3.90832	Reactive groups: 0

Topological Properties
Globularity: 0.101229	Sterimol/B1: 3.49008	Sterimol/B2: 3.68598	Sterimol/B3: 5.79121
Sterimol/B4: 6.15957	Sterimol/L: 19.3254

Surface and Volume Properties
Accessible surface: 671.802	Positive charged surface: 486.211	Negative charged surface: 185.591	Volume: 369.25
Hydrophobic surface: 585.937	Hydrophilic surface: 85.865

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.