MMsINC Database Search


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

MMsINC code: MMs01092443

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(N(CCC)CCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H27N3O2/c1-4-14-25(15-5-2)19-12-8-18(9-13-19)16-21-22(27)24-26(23(21)28)20-10-6-17(3)7-11-20/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,27)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.084 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.65691	SlogP: 4.08282	Reactive groups: 0

Topological Properties
Globularity: 0.112594	Sterimol/B1: 2.22438	Sterimol/B2: 2.50393	Sterimol/B3: 7.87447
Sterimol/B4: 9.50394	Sterimol/L: 17.7118

Surface and Volume Properties
Accessible surface: 686.917	Positive charged surface: 435.262	Negative charged surface: 251.656	Volume: 385.5
Hydrophobic surface: 539.81	Hydrophilic surface: 147.107

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: no related molecules available.