MMsINC Database Search


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

MMsINC code: MMs01167765

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)C)CCOC

InChI:

InChI=1/C24H29N3O4/c1-19-8-10-20(11-9-19)24(29)26(13-15-30-3)18-23(28)27(17-22-7-5-14-31-22)16-21-6-4-12-25(21)2/h4-12,14H,13,15-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.971 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -3.88568	SlogP: 4.13612	Reactive groups: 0

Topological Properties
Globularity: 0.224316	Sterimol/B1: 2.76772	Sterimol/B2: 6.23053	Sterimol/B3: 6.86783
Sterimol/B4: 7.76097	Sterimol/L: 16.4995

Surface and Volume Properties
Accessible surface: 719.028	Positive charged surface: 464.078	Negative charged surface: 254.95	Volume: 421
Hydrophobic surface: 635.223	Hydrophilic surface: 83.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.