MMsINC Database Search


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MMsINC code: MMs03354374

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(=O)C1CCCCC1)CCCc1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C21H24N2O2/c24-21(15-7-2-1-3-8-15)25-12-6-11-20-22-18-13-16-9-4-5-10-17(16)14-19(18)23-20/h4-5,9-10,13-15H,1-3,6-8,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5724 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.01377	SlogP: 4.77217	Reactive groups: 0

Topological Properties
Globularity: 0.02137	Sterimol/B1: 2.53605	Sterimol/B2: 3.71963	Sterimol/B3: 4.11259
Sterimol/B4: 5.21433	Sterimol/L: 21.0527

Surface and Volume Properties
Accessible surface: 650.541	Positive charged surface: 441.804	Negative charged surface: 197.665	Volume: 336.875
Hydrophobic surface: 575.77	Hydrophilic surface: 74.771

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.