MMsINC Database Search


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

MMsINC code: MMs00886357

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NCCCc1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C18H19N3O/c22-18(13-14-7-2-1-3-8-14)19-12-6-11-17-20-15-9-4-5-10-16(15)21-17/h1-5,7-10H,6,11-13H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1122 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.87514	SlogP: 2.85434	Reactive groups: 0

Topological Properties
Globularity: 0.0293079	Sterimol/B1: 3.37542	Sterimol/B2: 3.41648	Sterimol/B3: 3.69803
Sterimol/B4: 4.44171	Sterimol/L: 20.3572

Surface and Volume Properties
Accessible surface: 591.426	Positive charged surface: 385.252	Negative charged surface: 206.174	Volume: 298.125
Hydrophobic surface: 503.776	Hydrophilic surface: 87.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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.