MMsINC Database Search


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

MMsINC code: MMs00847735

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)C1CCCN(C1)C(=O)N(C)C

InChI:

InChI=1/C17H25N3O2/c1-13(14-8-5-4-6-9-14)18-16(21)15-10-7-11-20(12-15)17(22)19(2)3/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,18,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8978 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -1.96889	SlogP: 2.3529	Reactive groups: 0

Topological Properties
Globularity: 0.0941567	Sterimol/B1: 2.378	Sterimol/B2: 2.64626	Sterimol/B3: 4.74309
Sterimol/B4: 8.22591	Sterimol/L: 13.9718

Surface and Volume Properties
Accessible surface: 559.179	Positive charged surface: 410.372	Negative charged surface: 148.808	Volume: 310.25
Hydrophobic surface: 481.293	Hydrophilic surface: 77.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.