MMsINC Database Search


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MMsINC code: MMs00330335

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C)cccc2)c1ccccc1C

InChI:

InChI=1/C21H25N3O2/c1-16-8-3-6-11-20(16)26-15-7-14-24-19-10-5-4-9-18(19)23-21(24)12-13-22-17(2)25/h3-6,8-11H,7,12-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.121 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.95233	SlogP: 3.75879	Reactive groups: 0

Topological Properties
Globularity: 0.123187	Sterimol/B1: 2.0052	Sterimol/B2: 5.72256	Sterimol/B3: 6.58264
Sterimol/B4: 8.64306	Sterimol/L: 16.6705

Surface and Volume Properties
Accessible surface: 677.212	Positive charged surface: 426.579	Negative charged surface: 250.632	Volume: 357.75
Hydrophobic surface: 594.796	Hydrophilic surface: 82.416

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.