MMsINC Database Search


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MMsINC code: MMs02869452

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O=C(NCCc1ccccc1)C(CCCC)CC

InChI:

InChI=1/C16H25NO/c1-3-5-11-15(4-2)16(18)17-13-12-14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2149 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -4.06426	SlogP: 3.56167	Reactive groups: 0

Topological Properties
Globularity: 0.0541598	Sterimol/B1: 2.07146	Sterimol/B2: 3.35736	Sterimol/B3: 3.57168
Sterimol/B4: 8.92768	Sterimol/L: 16.0369

Surface and Volume Properties
Accessible surface: 558.367	Positive charged surface: 388.144	Negative charged surface: 170.224	Volume: 283
Hydrophobic surface: 483.825	Hydrophilic surface: 74.542

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.