MMsINC Database Search


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MMsINC code: MMs01175264

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCCC

InChI:

InChI=1/C22H25N3O2/c1-5-11-23-22(26)21-14-19(17-7-6-8-18(13-17)27-4)24-25(21)20-10-9-15(2)12-16(20)3/h6-10,12-14H,5,11H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8572 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.44677	SlogP: 4.30454	Reactive groups: 0

Topological Properties
Globularity: 0.0366238	Sterimol/B1: 3.04912	Sterimol/B2: 3.66615	Sterimol/B3: 3.77743
Sterimol/B4: 8.16842	Sterimol/L: 18.3266

Surface and Volume Properties
Accessible surface: 648.635	Positive charged surface: 422.685	Negative charged surface: 225.949	Volume: 366.75
Hydrophobic surface: 561.635	Hydrophilic surface: 87

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.