MMsINC Database Search


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MMsINC code: MMs00619790

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(N1CCCCC1)c1ccccc1NC(=O)CC

InChI:

InChI=1/C15H20N2O2/c1-2-14(18)16-13-9-5-4-8-12(13)15(19)17-10-6-3-7-11-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9643 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.59039	SlogP: 2.6612	Reactive groups: 0

Topological Properties
Globularity: 0.0981978	Sterimol/B1: 2.48823	Sterimol/B2: 3.56266	Sterimol/B3: 3.9366
Sterimol/B4: 7.88482	Sterimol/L: 13.5853

Surface and Volume Properties
Accessible surface: 501.072	Positive charged surface: 350.809	Negative charged surface: 150.263	Volume: 263.625
Hydrophobic surface: 424.742	Hydrophilic surface: 76.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.