MMsINC Database Search


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MMsINC code: MMs00530912

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

OC(CCCC)(CCCC)C(=O)NNc1ccc(cc1)C

InChI:

InChI=1/C17H28N2O2/c1-4-6-12-17(21,13-7-5-2)16(20)19-18-15-10-8-14(3)9-11-15/h8-11,18,21H,4-7,12-13H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8364 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -4.67448	SlogP: 3.54962	Reactive groups: 0

Topological Properties
Globularity: 0.0655124	Sterimol/B1: 2.52745	Sterimol/B2: 3.36658	Sterimol/B3: 3.83404
Sterimol/B4: 8.07867	Sterimol/L: 18.211

Surface and Volume Properties
Accessible surface: 605.755	Positive charged surface: 414.328	Negative charged surface: 191.426	Volume: 315
Hydrophobic surface: 480.973	Hydrophilic surface: 124.782

Pharmacophoric Properties
Hydrogen bond donors: 3	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.