MMsINC Database Search


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

MMsINC code: MMs00398007

Type: Neutral
Formula: C₁₉H₂₉N₃O

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)CNC1CCCCCC1

InChI:

InChI=1/C19H29N3O/c23-19(15-20-16-7-3-1-2-4-8-16)21-17-9-11-18(12-10-17)22-13-5-6-14-22/h9-12,16,20H,1-8,13-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.251 kcal/mol

Physical Properties
Molecular Weight: 315.461 g/mol	logS: -3.82006	SlogP: 3.5377	Reactive groups: 0

Topological Properties
Globularity: 0.0193071	Sterimol/B1: 3.00578	Sterimol/B2: 3.16708	Sterimol/B3: 3.29873
Sterimol/B4: 4.84981	Sterimol/L: 19.7807

Surface and Volume Properties
Accessible surface: 608.677	Positive charged surface: 458.511	Negative charged surface: 150.167	Volume: 333.375
Hydrophobic surface: 531.53	Hydrophilic surface: 77.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00398008
ASINEX-ZINC04896221