MMsINC Database Search


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

MMsINC code: MMs01066928

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(N1CCCCC1)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C17H21N3O/c1-12-6-7-14(10-13(12)2)15-11-16(19-18-15)17(21)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7976 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -4.11115	SlogP: 3.31964	Reactive groups: 0

Topological Properties
Globularity: 0.034303	Sterimol/B1: 2.72146	Sterimol/B2: 3.44099	Sterimol/B3: 3.62322
Sterimol/B4: 4.96555	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 544.756	Positive charged surface: 354.84	Negative charged surface: 189.915	Volume: 288.875
Hydrophobic surface: 459.701	Hydrophilic surface: 85.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.