MMsINC Database Search


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MMsINC code: MMs01561993

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)NC1CCCC1

InChI:

InChI=1/C20H24N2O3/c23-19(21-14-5-1-2-6-14)12-25-20(24)13-9-10-18-16(11-13)15-7-3-4-8-17(15)22-18/h9-11,14,22H,1-8,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7108 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.27381	SlogP: 3.26224	Reactive groups: 0

Topological Properties
Globularity: 0.0198256	Sterimol/B1: 3.274	Sterimol/B2: 3.31582	Sterimol/B3: 3.70932
Sterimol/B4: 5.43162	Sterimol/L: 20.8849

Surface and Volume Properties
Accessible surface: 632.071	Positive charged surface: 455.317	Negative charged surface: 170.943	Volume: 336.125
Hydrophobic surface: 523.007	Hydrophilic surface: 109.064

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.