MMsINC Database Search


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

MMsINC code: MMs03105694

Type: Neutral
Formula: C₁₉H₃₀N₄O₂

SMILES:

O=C(N1CCC2(CCCN(C2)C(=O)NC(C)C)CC1)c1n(ccc1)C

InChI:

InChI=1/C19H30N4O2/c1-15(2)20-18(25)23-11-5-7-19(14-23)8-12-22(13-9-19)17(24)16-6-4-10-21(16)3/h4,6,10,15H,5,7-9,11-14H2,1-3H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5575 kcal/mol

Physical Properties
Molecular Weight: 346.475 g/mol	logS: -1.53304	SlogP: 2.8205	Reactive groups: 0

Topological Properties
Globularity: 0.10027	Sterimol/B1: 2.27877	Sterimol/B2: 3.28636	Sterimol/B3: 4.51996
Sterimol/B4: 7.75397	Sterimol/L: 17.0357

Surface and Volume Properties
Accessible surface: 612.712	Positive charged surface: 453.108	Negative charged surface: 159.604	Volume: 348.375
Hydrophobic surface: 489.543	Hydrophilic surface: 123.169

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.