MMsINC Database Search


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

MMsINC code: MMs00783038

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)N1CCN(CC1)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H29N3O2/c25-20-15-17(16-24(20)19-9-5-2-6-10-19)21(26)23-13-11-22(12-14-23)18-7-3-1-4-8-18/h1,3-4,7-8,17,19H,2,5-6,9-16H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.55 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -2.85267	SlogP: 2.5164	Reactive groups: 0

Topological Properties
Globularity: 0.0421139	Sterimol/B1: 2.8593	Sterimol/B2: 3.21991	Sterimol/B3: 4.30202
Sterimol/B4: 5.57216	Sterimol/L: 20.1902

Surface and Volume Properties
Accessible surface: 627.091	Positive charged surface: 455.38	Negative charged surface: 171.711	Volume: 356.75
Hydrophobic surface: 559.148	Hydrophilic surface: 67.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.