MMsINC Database Search


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

MMsINC code: MMs02115802

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(c1ccccc1)c1cc([nH]c1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C18H18N4O2/c23-17(14-5-2-1-3-6-14)15-11-16(21-12-15)18(24)20-7-4-9-22-10-8-19-13-22/h1-3,5-6,8,10-13,21H,4,7,9H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1581 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.6943	SlogP: 2.5287	Reactive groups: 0

Topological Properties
Globularity: 0.0197631	Sterimol/B1: 2.75858	Sterimol/B2: 3.4193	Sterimol/B3: 3.69909
Sterimol/B4: 6.33828	Sterimol/L: 19.961

Surface and Volume Properties
Accessible surface: 609.596	Positive charged surface: 384.625	Negative charged surface: 224.971	Volume: 313
Hydrophobic surface: 439.669	Hydrophilic surface: 169.927

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.