MMsINC Database Search


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MMsINC code: MMs00537202

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NCCNC(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O2/c1-13-3-7-15(8-4-13)17(21)19-11-12-20-18(22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8841 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.41932	SlogP: 2.46324	Reactive groups: 0

Topological Properties
Globularity: 0.00492033	Sterimol/B1: 2.37839	Sterimol/B2: 2.51215	Sterimol/B3: 3.47678
Sterimol/B4: 4.76478	Sterimol/L: 20.8765

Surface and Volume Properties
Accessible surface: 595.339	Positive charged surface: 351.099	Negative charged surface: 244.241	Volume: 303.5
Hydrophobic surface: 509.351	Hydrophilic surface: 85.988

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.