MMsINC Database Search


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MMsINC code: MMs01828127

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(N2CCN(CC2)CC(=O)c2c3cc(OC)ccc3[nH]c2)ccc1

InChI:

InChI=1/C22H25N3O3/c1-27-17-5-3-4-16(12-17)25-10-8-24(9-11-25)15-22(26)20-14-23-21-7-6-18(28-2)13-19(20)21/h3-7,12-14,23H,8-11,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.015 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.84893	SlogP: 3.19	Reactive groups: 0

Topological Properties
Globularity: 0.0300071	Sterimol/B1: 2.35839	Sterimol/B2: 3.38956	Sterimol/B3: 4.65485
Sterimol/B4: 7.42713	Sterimol/L: 19.6794

Surface and Volume Properties
Accessible surface: 668.199	Positive charged surface: 485.447	Negative charged surface: 177.08	Volume: 368.625
Hydrophobic surface: 566.808	Hydrophilic surface: 101.391

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.