MMsINC Database Search


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MMsINC code: MMs00821430

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O(C)c1ccc(cc1)CNC1CCCCCC1

InChI:

InChI=1/C15H23NO/c1-17-15-10-8-13(9-11-15)12-16-14-6-4-2-3-5-7-14/h8-11,14,16H,2-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0735 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.16212	SlogP: 3.774	Reactive groups: 0

Topological Properties
Globularity: 0.0518206	Sterimol/B1: 3.25407	Sterimol/B2: 3.26366	Sterimol/B3: 3.34648
Sterimol/B4: 4.54283	Sterimol/L: 16.4427

Surface and Volume Properties
Accessible surface: 496.963	Positive charged surface: 372.872	Negative charged surface: 124.091	Volume: 255.875
Hydrophobic surface: 469.065	Hydrophilic surface: 27.898

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

MMs00821431
CHEMBRIDGE-ZINC04989305