MMsINC Database Search


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

MMsINC code: MMs00713098

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.719 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.55868	SlogP: 2.59597	Reactive groups: 0

Topological Properties
Globularity: 0.0267885	Sterimol/B1: 2.36745	Sterimol/B2: 3.7496	Sterimol/B3: 4.62724
Sterimol/B4: 4.83352	Sterimol/L: 23.3042

Surface and Volume Properties
Accessible surface: 688.315	Positive charged surface: 510.101	Negative charged surface: 178.214	Volume: 368.625
Hydrophobic surface: 594.885	Hydrophilic surface: 93.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00713099
CHEMBRIDGE-ZINC02674796