MMsINC Database Search


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

MMsINC code: MMs02116935

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

O=C(CC(C)C)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C16H22N4O2/c1-12(2)8-15(21)13-9-14(19-10-13)16(22)18-4-3-6-20-7-5-17-11-20/h5,7,9-12,19H,3-4,6,8H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2819 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -2.16597	SlogP: 2.5265	Reactive groups: 0

Topological Properties
Globularity: 0.0238215	Sterimol/B1: 2.57779	Sterimol/B2: 3.64289	Sterimol/B3: 4.3636
Sterimol/B4: 4.63875	Sterimol/L: 20.3566

Surface and Volume Properties
Accessible surface: 601.443	Positive charged surface: 422.514	Negative charged surface: 178.929	Volume: 304.75
Hydrophobic surface: 403.911	Hydrophilic surface: 197.532

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.