MMsINC Database Search


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

MMsINC code: MMs01014431

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H19N3O/c1-11-6-8-12(9-7-11)10-17-16(20)15-13-4-2-3-5-14(13)18-19-15/h6-9H,2-5,10H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6111 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.4506	SlogP: 2.79326	Reactive groups: 0

Topological Properties
Globularity: 0.0444698	Sterimol/B1: 3.43729	Sterimol/B2: 3.58232	Sterimol/B3: 3.6977
Sterimol/B4: 4.71407	Sterimol/L: 17.5527

Surface and Volume Properties
Accessible surface: 537.895	Positive charged surface: 376.019	Negative charged surface: 161.876	Volume: 272.5
Hydrophobic surface: 421.187	Hydrophilic surface: 116.708

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.