MMsINC Database Search


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

MMsINC code: MMs00737835

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C(Nc1ccccc1)CCC(=O)NNC1=CCCCC1C

InChI:

InChI=1/C17H23N3O2/c1-13-7-5-6-10-15(13)19-20-17(22)12-11-16(21)18-14-8-3-2-4-9-14/h2-4,8-10,13,19H,5-7,11-12H2,1H3,(H,18,21)(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8479 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -2.62348	SlogP: 2.73	Reactive groups: 0

Topological Properties
Globularity: 0.019875	Sterimol/B1: 2.13371	Sterimol/B2: 2.49718	Sterimol/B3: 4.03328
Sterimol/B4: 6.44269	Sterimol/L: 19.4595

Surface and Volume Properties
Accessible surface: 598.348	Positive charged surface: 399.89	Negative charged surface: 198.459	Volume: 303.375
Hydrophobic surface: 465.759	Hydrophilic surface: 132.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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.