MMsINC Database Search


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

MMsINC code: MMs01813986

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)CCCC)-c1ccccc1)C

InChI:

InChI=1/C24H25N3O2/c1-4-5-9-17-12-14-19(15-13-17)27-16-20-21(22(27)18-10-7-6-8-11-18)23(28)26(3)24(29)25(20)2/h6-8,10-16H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6382 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -6.30177	SlogP: 5.12867	Reactive groups: 0

Topological Properties
Globularity: 0.0436475	Sterimol/B1: 2.52407	Sterimol/B2: 4.44799	Sterimol/B3: 4.63452
Sterimol/B4: 8.62122	Sterimol/L: 19.2155

Surface and Volume Properties
Accessible surface: 678.641	Positive charged surface: 470.129	Negative charged surface: 208.511	Volume: 388.5
Hydrophobic surface: 582.297	Hydrophilic surface: 96.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.