MMsINC Database Search


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

MMsINC code: MMs01052623

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C23H29N3O/c27-23(24-16-19-6-2-1-3-7-19)26-14-10-20(11-15-26)17-25-13-12-21-8-4-5-9-22(21)18-25/h1-9,20H,10-18H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4548 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -3.74461	SlogP: 4.19927	Reactive groups: 0

Topological Properties
Globularity: 0.0537515	Sterimol/B1: 2.25239	Sterimol/B2: 4.14496	Sterimol/B3: 4.92527
Sterimol/B4: 5.59167	Sterimol/L: 20.7805

Surface and Volume Properties
Accessible surface: 677.64	Positive charged surface: 469.88	Negative charged surface: 207.76	Volume: 380.75
Hydrophobic surface: 632.744	Hydrophilic surface: 44.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01052624
CHEMDIV-ZINC06877333