MMsINC Database Search


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MMsINC code: MMs00629107

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC1CCCCCC1

InChI:

InChI=1/C17H25NO2/c1-20-16-11-8-14(9-12-16)10-13-17(19)18-15-6-4-2-3-5-7-15/h8-9,11-12,15H,2-7,10,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3372 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.51114	SlogP: 3.46677	Reactive groups: 0

Topological Properties
Globularity: 0.0377362	Sterimol/B1: 3.11146	Sterimol/B2: 3.12569	Sterimol/B3: 3.47615
Sterimol/B4: 4.76372	Sterimol/L: 18.848

Surface and Volume Properties
Accessible surface: 557.986	Positive charged surface: 417.54	Negative charged surface: 140.447	Volume: 294.125
Hydrophobic surface: 507.251	Hydrophilic surface: 50.735

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.