MMsINC Database Search


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MMsINC code: MMs00287393

Type: Neutral
Formula: C₁₆H₂₅NO

SMILES:

O(CCCCCC)c1ccccc1CNC1CC1

InChI:

InChI=1/C16H25NO/c1-2-3-4-7-12-18-16-9-6-5-8-14(16)13-17-15-10-11-15/h5-6,8-9,15,17H,2-4,7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.432 kcal/mol

Physical Properties
Molecular Weight: 247.382 g/mol	logS: -3.80278	SlogP: 4.1641	Reactive groups: 0

Topological Properties
Globularity: 0.0406713	Sterimol/B1: 3.05962	Sterimol/B2: 3.31092	Sterimol/B3: 4.94864
Sterimol/B4: 7.24902	Sterimol/L: 15.5645

Surface and Volume Properties
Accessible surface: 565.854	Positive charged surface: 411.746	Negative charged surface: 154.108	Volume: 283.875
Hydrophobic surface: 484.843	Hydrophilic surface: 81.011

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

MMs00287394
ASINEX-ZINC03159991