MMsINC Database Search


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

MMsINC code: MMs03082127

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(Nc1ccncc1)C1CCC(CC1)C(N)C

InChI:

InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.921 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.13613	SlogP: 2.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0471139	Sterimol/B1: 2.56876	Sterimol/B2: 2.88416	Sterimol/B3: 4.10263
Sterimol/B4: 5.09502	Sterimol/L: 15.6986

Surface and Volume Properties
Accessible surface: 490.668	Positive charged surface: 376.7	Negative charged surface: 113.968	Volume: 254.25
Hydrophobic surface: 374.938	Hydrophilic surface: 115.73

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

MMs03082128
PUBCHEM-ZINC03873971