MMsINC Database Search


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

MMsINC code: MMs01752335

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O/c1-25-17-13-11-15(12-14-17)20-23-19-10-6-5-9-18(19)21(24-20)22-16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6311 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -6.44932	SlogP: 5.05	Reactive groups: 0

Topological Properties
Globularity: 0.0500572	Sterimol/B1: 3.28343	Sterimol/B2: 3.70351	Sterimol/B3: 4.64265
Sterimol/B4: 9.69711	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 611.425	Positive charged surface: 413.707	Negative charged surface: 186.613	Volume: 338.875
Hydrophobic surface: 562.748	Hydrophilic surface: 48.677

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.