MMsINC Database Search


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MMsINC code: MMs00991658

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O=C1N(CCC1)CCCNC(=O)Cn1cccc1C(=O)c1ccccc1C

InChI:

InChI=1/C21H25N3O3/c1-16-7-2-3-8-17(16)21(27)18-9-4-13-24(18)15-19(25)22-11-6-14-23-12-5-10-20(23)26/h2-4,7-9,13H,5-6,10-12,14-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0526 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.09521	SlogP: 2.42262	Reactive groups: 0

Topological Properties
Globularity: 0.0590831	Sterimol/B1: 2.14341	Sterimol/B2: 3.71645	Sterimol/B3: 5.8815
Sterimol/B4: 6.97235	Sterimol/L: 18.9571

Surface and Volume Properties
Accessible surface: 669.995	Positive charged surface: 445.323	Negative charged surface: 224.671	Volume: 367
Hydrophobic surface: 556.846	Hydrophilic surface: 113.149

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.