MMsINC Database Search


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

MMsINC code: MMs02523379

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O1CCCC1C(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H21N3O2/c21-17(15-6-3-11-22-15)20-9-7-12(8-10-20)16-18-13-4-1-2-5-14(13)19-16/h1-2,4-5,12,15H,3,6-11H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2642 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.85997	SlogP: 2.4479	Reactive groups: 0

Topological Properties
Globularity: 0.0546123	Sterimol/B1: 2.66886	Sterimol/B2: 3.03827	Sterimol/B3: 3.83037
Sterimol/B4: 6.64178	Sterimol/L: 17.0499

Surface and Volume Properties
Accessible surface: 544.92	Positive charged surface: 381.837	Negative charged surface: 163.082	Volume: 291.25
Hydrophobic surface: 458.729	Hydrophilic surface: 86.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.