MMsINC Database Search


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

MMsINC code: MMs00077743

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CC(=O)NCCc1[nH]c2c(n1)cccc2)c1c(cccc1C)C

InChI:

InChI=1/C19H21N3O2/c1-13-6-5-7-14(2)19(13)24-12-18(23)20-11-10-17-21-15-8-3-4-9-16(15)22-17/h3-9H,10-12H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3678 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.00966	SlogP: 2.91741	Reactive groups: 0

Topological Properties
Globularity: 0.028751	Sterimol/B1: 2.15518	Sterimol/B2: 2.15645	Sterimol/B3: 4.52602
Sterimol/B4: 7.00311	Sterimol/L: 20.5083

Surface and Volume Properties
Accessible surface: 627.928	Positive charged surface: 394.993	Negative charged surface: 232.934	Volume: 323.875
Hydrophobic surface: 531.915	Hydrophilic surface: 96.013

Pharmacophoric Properties
Hydrogen bond donors: 3	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.