MMsINC Database Search


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MMsINC code: MMs00273542

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1cc2N(C(=O)CN3C(=O)C4C(CCCC4)C3=O)C(C=C(c2cc1)C)(C)C

InChI:

InChI=1/C23H28N2O4/c1-14-12-23(2,3)25(19-11-15(29-4)9-10-16(14)19)20(26)13-24-21(27)17-7-5-6-8-18(17)22(24)28/h9-12,17-18H,5-8,13H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.252 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.84291	SlogP: 3.3989	Reactive groups: 0

Topological Properties
Globularity: 0.126308	Sterimol/B1: 2.37871	Sterimol/B2: 4.87626	Sterimol/B3: 6.33244
Sterimol/B4: 8.22958	Sterimol/L: 15.6846

Surface and Volume Properties
Accessible surface: 648.956	Positive charged surface: 450.518	Negative charged surface: 198.438	Volume: 379.375
Hydrophobic surface: 527.939	Hydrophilic surface: 121.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.