MMsINC Database Search


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

MMsINC code: MMs01464274

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(CCC(=O)N1CCN(CC1)c1ncccn1)c1cc(ccc1C)C

InChI:

InChI=1/C20H24N4O2/c1-15-4-5-16(2)17(14-15)18(25)6-7-19(26)23-10-12-24(13-11-23)20-21-8-3-9-22-20/h3-5,8-9,14H,6-7,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.749 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.84324	SlogP: 2.40514	Reactive groups: 0

Topological Properties
Globularity: 0.0353611	Sterimol/B1: 2.14044	Sterimol/B2: 3.14365	Sterimol/B3: 4.396
Sterimol/B4: 7.59473	Sterimol/L: 19.8202

Surface and Volume Properties
Accessible surface: 644.23	Positive charged surface: 481.874	Negative charged surface: 162.356	Volume: 349.875
Hydrophobic surface: 562.142	Hydrophilic surface: 82.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.