MMsINC Database Search


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MMsINC code: MMs02828222

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

OC(=O)C(N(CCCC)CCCC)c1ccccc1

InChI:

InChI=1/C16H25NO2/c1-3-5-12-17(13-6-4-2)15(16(18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5475 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.34057	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.133376	Sterimol/B1: 2.11366	Sterimol/B2: 3.58141	Sterimol/B3: 3.97168
Sterimol/B4: 9.65071	Sterimol/L: 14.0874

Surface and Volume Properties
Accessible surface: 540.485	Positive charged surface: 372.756	Negative charged surface: 167.729	Volume: 287.125
Hydrophobic surface: 427.82	Hydrophilic surface: 112.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.