MMsINC Database Search


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MMsINC code: MMs02316832

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

Oc1cc(ccc1)CNC1CCCCC1

InChI:

InChI=1/C13H19NO/c15-13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12/h4-5,8-9,12,14-15H,1-3,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6741 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.23457	SlogP: 3.0809	Reactive groups: 0

Topological Properties
Globularity: 0.06129	Sterimol/B1: 2.38321	Sterimol/B2: 2.64768	Sterimol/B3: 3.76833
Sterimol/B4: 5.28241	Sterimol/L: 14.2277

Surface and Volume Properties
Accessible surface: 451.493	Positive charged surface: 325.05	Negative charged surface: 126.443	Volume: 222.125
Hydrophobic surface: 381.854	Hydrophilic surface: 69.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02316833
NCID-ZINC01683254