MMsINC Database Search


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MMsINC code: MMs00249223

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(CC)c1cc2C=C(CN(C(=O)C3CCCCC3)CCO)C(=O)Nc2cc1

InChI:

InChI=1/C21H28N2O4/c1-2-27-18-8-9-19-16(13-18)12-17(20(25)22-19)14-23(10-11-24)21(26)15-6-4-3-5-7-15/h8-9,12-13,15,24H,2-7,10-11,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0868 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -4.32093	SlogP: 2.822	Reactive groups: 0

Topological Properties
Globularity: 0.0513158	Sterimol/B1: 3.42743	Sterimol/B2: 3.4363	Sterimol/B3: 3.75625
Sterimol/B4: 7.58278	Sterimol/L: 18.3939

Surface and Volume Properties
Accessible surface: 643.346	Positive charged surface: 482.525	Negative charged surface: 160.822	Volume: 366.375
Hydrophobic surface: 499.921	Hydrophilic surface: 143.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.