MMsINC Database Search


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MMsINC code: MMs00336453

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

Oc1ccccc1N1CCN(CC1)C1CC(=O)N(CCc2ccccc2)C1=O

InChI:

InChI=1/C22H25N3O3/c26-20-9-5-4-8-18(20)23-12-14-24(15-13-23)19-16-21(27)25(22(19)28)11-10-17-6-2-1-3-7-17/h1-9,19,26H,10-16H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.812 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.31109	SlogP: 1.88437	Reactive groups: 0

Topological Properties
Globularity: 0.0641628	Sterimol/B1: 2.82437	Sterimol/B2: 3.56379	Sterimol/B3: 3.65901
Sterimol/B4: 7.4937	Sterimol/L: 19.5467

Surface and Volume Properties
Accessible surface: 654.741	Positive charged surface: 423.437	Negative charged surface: 231.304	Volume: 369.25
Hydrophobic surface: 532.149	Hydrophilic surface: 122.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.