MMsINC Database Search


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MMsINC code: MMs01943667

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1cc(N2CCN(CC2)C(=O)c2[nH]c3c(cc(OC)cc3)c2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.441 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.99966	SlogP: 3.45592	Reactive groups: 0

Topological Properties
Globularity: 0.0654588	Sterimol/B1: 2.07427	Sterimol/B2: 3.428	Sterimol/B3: 6.3104
Sterimol/B4: 7.55001	Sterimol/L: 19.3882

Surface and Volume Properties
Accessible surface: 658.332	Positive charged surface: 466.417	Negative charged surface: 187.315	Volume: 371.25
Hydrophobic surface: 571.816	Hydrophilic surface: 86.516

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.