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MMsINC code: MMs01133578

Type: Neutral
Formula: C₂₄H₂₇N₃O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C(=O)C)Cc1ccc(cc1)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C24H27N3O4/c1-3-25-10-12-26(13-11-25)24(30)19-6-4-18(5-7-19)15-27-21-14-20(17(2)28)8-9-22(21)31-16-23(27)29/h4-9,14H,3,10-13,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.064 kcal/mol

Physical Properties
Molecular Weight: 421.497 g/mol	logS: -4.17445	SlogP: 2.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0709572	Sterimol/B1: 3.02171	Sterimol/B2: 4.60566	Sterimol/B3: 5.26857
Sterimol/B4: 7.73097	Sterimol/L: 17.0009

Surface and Volume Properties
Accessible surface: 695.548	Positive charged surface: 477.569	Negative charged surface: 217.978	Volume: 406
Hydrophobic surface: 550.267	Hydrophilic surface: 145.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01133579
COMGENEX-ZINC04374323