MMsINC Database Search


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

MMsINC code: MMs01145249

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCCC(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C24H29N3O4/c1-16(2)12-13-25-24(28)22-15-21(20-11-10-19(30-4)14-23(20)31-5)26-27(22)17-6-8-18(29-3)9-7-17/h6-11,14-16H,12-13H2,1-5H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.963 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -5.94358	SlogP: 4.341	Reactive groups: 0

Topological Properties
Globularity: 0.0290164	Sterimol/B1: 2.3494	Sterimol/B2: 4.33763	Sterimol/B3: 4.55103
Sterimol/B4: 12.0791	Sterimol/L: 17.9555

Surface and Volume Properties
Accessible surface: 763.399	Positive charged surface: 562.647	Negative charged surface: 200.751	Volume: 418.75
Hydrophobic surface: 653.36	Hydrophilic surface: 110.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.