MMsINC Database Search


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MMsINC code: MMs03023701

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O=C(CC)c1ccc(NC(=O)C(CCC)CCC)cc1

InChI:

InChI=1/C17H25NO2/c1-4-7-14(8-5-2)17(20)18-15-11-9-13(10-12-15)16(19)6-3/h9-12,14H,4-8H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9803 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -4.57279	SlogP: 4.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0280099	Sterimol/B1: 2.27521	Sterimol/B2: 2.55779	Sterimol/B3: 3.45366
Sterimol/B4: 8.89144	Sterimol/L: 17.0541

Surface and Volume Properties
Accessible surface: 577.732	Positive charged surface: 395.381	Negative charged surface: 182.351	Volume: 300.125
Hydrophobic surface: 448.589	Hydrophilic surface: 129.143

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.