MMsINC Database Search


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MMsINC code: MMs00702966

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(N(Cc1ccccc1)C)CCC(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C20H24N2O2/c1-21(15-17-9-5-3-6-10-17)19(23)13-14-20(24)22(2)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8924 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.02334	SlogP: 3.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0497912	Sterimol/B1: 2.32904	Sterimol/B2: 3.53264	Sterimol/B3: 4.11997
Sterimol/B4: 7.08058	Sterimol/L: 18.0062

Surface and Volume Properties
Accessible surface: 620.407	Positive charged surface: 427.027	Negative charged surface: 193.38	Volume: 342.125
Hydrophobic surface: 559.739	Hydrophilic surface: 60.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.