MMsINC Database Search


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

MMsINC code: MMs00845824

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CCCC1)C1(N(C(=O)c2ncccc2)C)CCCCC1

InChI:

InChI=1/C19H27N3O2/c1-22(17(23)16-11-5-8-14-20-16)19(12-6-2-7-13-19)18(24)21-15-9-3-4-10-15/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.172 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -2.91943	SlogP: 2.9153	Reactive groups: 0

Topological Properties
Globularity: 0.230673	Sterimol/B1: 2.26486	Sterimol/B2: 5.15068	Sterimol/B3: 5.32914
Sterimol/B4: 7.08685	Sterimol/L: 13.5623

Surface and Volume Properties
Accessible surface: 558.053	Positive charged surface: 407.551	Negative charged surface: 150.502	Volume: 330.25
Hydrophobic surface: 520.883	Hydrophilic surface: 37.17

Pharmacophoric Properties
Hydrogen bond donors: 1	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.