MMsINC Database Search


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MMsINC code: MMs03314565

Type: Neutral
Formula: C₂₂H₂₅N₃O₄

SMILES:

O(CC)c1ccccc1CC1(CCc2ccncc2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C22H25N3O4/c1-4-29-18-8-6-5-7-17(18)15-22(12-9-16-10-13-23-14-11-16)19(26)24(2)21(28)25(3)20(22)27/h5-8,10-11,13-14H,4,9,12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3261 kcal/mol

Physical Properties
Molecular Weight: 395.459 g/mol	logS: -3.24026	SlogP: 2.69234	Reactive groups: 0

Topological Properties
Globularity: 0.195773	Sterimol/B1: 2.2105	Sterimol/B2: 3.94349	Sterimol/B3: 5.27224
Sterimol/B4: 9.57612	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 607.457	Positive charged surface: 436.109	Negative charged surface: 171.348	Volume: 378.375
Hydrophobic surface: 525.38	Hydrophilic surface: 82.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.