MMsINC Database Search


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

MMsINC code: MMs00414531

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC(C)C)C1CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-13(2)19-16(21)15-8-10-20(11-9-15)17(22)18-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.52679 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.40209	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0648598	Sterimol/B1: 2.35907	Sterimol/B2: 2.86383	Sterimol/B3: 4.8545
Sterimol/B4: 7.02995	Sterimol/L: 17.0593

Surface and Volume Properties
Accessible surface: 600.241	Positive charged surface: 418.101	Negative charged surface: 182.14	Volume: 313
Hydrophobic surface: 481.013	Hydrophilic surface: 119.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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.