MMsINC Database Search


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MMsINC code: MMs02092901

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(C(=O)c1cc([nH]c1N1CCCC1)-c1ccccc1)CC

InChI:

InChI=1/C17H20N2O2/c1-2-21-17(20)14-12-15(13-8-4-3-5-9-13)18-16(14)19-10-6-7-11-19/h3-5,8-9,12,18H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.278 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.72327	SlogP: 3.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0614883	Sterimol/B1: 2.08185	Sterimol/B2: 3.29111	Sterimol/B3: 3.46512
Sterimol/B4: 10.1658	Sterimol/L: 14.8104

Surface and Volume Properties
Accessible surface: 559.699	Positive charged surface: 379.945	Negative charged surface: 179.754	Volume: 290
Hydrophobic surface: 477.056	Hydrophilic surface: 82.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.