MMsINC Database Search


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

MMsINC code: MMs00207221

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O1CCCC1CNc1n2c(nc1-c1ccccc1O)C=CC=C2

InChI:

InChI=1/C18H19N3O2/c22-15-8-2-1-7-14(15)17-18(19-12-13-6-5-11-23-13)21-10-4-3-9-16(21)20-17/h1-4,7-10,13,19,22H,5-6,11-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.98 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.45169	SlogP: 3.3441	Reactive groups: 0

Topological Properties
Globularity: 0.03595	Sterimol/B1: 2.50922	Sterimol/B2: 2.83079	Sterimol/B3: 3.51013
Sterimol/B4: 10.5608	Sterimol/L: 14.5173

Surface and Volume Properties
Accessible surface: 563.232	Positive charged surface: 361.16	Negative charged surface: 202.073	Volume: 301.25
Hydrophobic surface: 495.152	Hydrophilic surface: 68.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.