MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00904916

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(CCN1CC(=O)NCCc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C21H25N3O2/c1-17-7-9-18(10-8-17)11-12-22-20(25)16-24-14-13-23(21(24)26)15-19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.609 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.78495	SlogP: 2.85789	Reactive groups: 0

Topological Properties
Globularity: 0.0460025	Sterimol/B1: 2.57789	Sterimol/B2: 4.1259	Sterimol/B3: 4.59531
Sterimol/B4: 5.24739	Sterimol/L: 21.7262

Surface and Volume Properties
Accessible surface: 670.523	Positive charged surface: 450.613	Negative charged surface: 219.91	Volume: 359.375
Hydrophobic surface: 587.678	Hydrophilic surface: 82.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.