MMsINC Database Search


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MMsINC code: MMs00799640

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)COc1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C23H28N2O4/c1-18(11-12-19-7-3-2-4-8-19)24-23(27)20-9-5-6-10-21(20)29-17-22(26)25-13-15-28-16-14-25/h2-10,18H,11-17H2,1H3,(H,24,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.122 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.2978	SlogP: 2.67527	Reactive groups: 0

Topological Properties
Globularity: 0.0658276	Sterimol/B1: 2.02386	Sterimol/B2: 3.64274	Sterimol/B3: 6.72371
Sterimol/B4: 7.61588	Sterimol/L: 20.5248

Surface and Volume Properties
Accessible surface: 714.388	Positive charged surface: 491.286	Negative charged surface: 223.103	Volume: 395.25
Hydrophobic surface: 624.246	Hydrophilic surface: 90.142

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.