MMsINC Database Search


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

MMsINC code: MMs01140003

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O(CCCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1C)C)C

InChI:

InChI=1/C24H29N3O2/c1-16-7-8-18(3)22(13-16)27-23(24(28)25-11-6-12-29-5)15-21(26-27)20-10-9-17(2)19(4)14-20/h7-10,13-15H,6,11-12H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5737 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -6.15966	SlogP: 4.53928	Reactive groups: 0

Topological Properties
Globularity: 0.0481245	Sterimol/B1: 2.38367	Sterimol/B2: 3.11975	Sterimol/B3: 6.63514
Sterimol/B4: 6.98802	Sterimol/L: 20.6632

Surface and Volume Properties
Accessible surface: 710.739	Positive charged surface: 468.509	Negative charged surface: 242.23	Volume: 403.75
Hydrophobic surface: 653.698	Hydrophilic surface: 57.041

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.