MMsINC Database Search


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MMsINC code: MMs00528434

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(NCCCNC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c20-16(14-8-3-1-4-9-14)18-12-7-13-19-17(21)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.442 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.67325	SlogP: 2.2365	Reactive groups: 0

Topological Properties
Globularity: 0.00489367	Sterimol/B1: 2.37395	Sterimol/B2: 2.37695	Sterimol/B3: 3.14303
Sterimol/B4: 5.40896	Sterimol/L: 19.4709

Surface and Volume Properties
Accessible surface: 568.557	Positive charged surface: 332.326	Negative charged surface: 236.232	Volume: 286.125
Hydrophobic surface: 480.319	Hydrophilic surface: 88.238

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.