MMsINC Database Search


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MMsINC code: MMs03469273

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1)CCCC

InChI:

InChI=1/C20H24N2O3/c1-2-3-15-25-19(23)17-9-11-18(12-10-17)22-20(24)21-14-13-16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3539 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.68349	SlogP: 4.00767	Reactive groups: 0

Topological Properties
Globularity: 0.0216731	Sterimol/B1: 3.47471	Sterimol/B2: 3.57338	Sterimol/B3: 3.89613
Sterimol/B4: 4.54428	Sterimol/L: 24.0053

Surface and Volume Properties
Accessible surface: 681.442	Positive charged surface: 449.01	Negative charged surface: 232.432	Volume: 346.25
Hydrophobic surface: 553.47	Hydrophilic surface: 127.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.