MMsINC Database Search


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

MMsINC code: MMs01986142

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NC)N\1CCCCC/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C15H21N3O/c1-12-7-9-13(10-8-12)17-14-6-4-3-5-11-18(14)15(19)16-2/h7-10H,3-6,11H2,1-2H3,(H,16,19)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4561 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.91427	SlogP: 3.24042	Reactive groups: 0

Topological Properties
Globularity: 0.0795968	Sterimol/B1: 3.05916	Sterimol/B2: 3.52905	Sterimol/B3: 4.60995
Sterimol/B4: 5.83496	Sterimol/L: 13.4474

Surface and Volume Properties
Accessible surface: 502.642	Positive charged surface: 358.457	Negative charged surface: 144.184	Volume: 267.5
Hydrophobic surface: 460.265	Hydrophilic surface: 42.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.