MMsINC Database Search


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MMsINC code: MMs00102340

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(C)c1ccc(cc1)CNC1CCCC1

InChI:

InChI=1/C13H19NO/c1-15-13-8-6-11(7-9-13)10-14-12-4-2-3-5-12/h6-9,12,14H,2-5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4183 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.13168	SlogP: 2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0528883	Sterimol/B1: 2.82624	Sterimol/B2: 3.21259	Sterimol/B3: 3.85403
Sterimol/B4: 4.57554	Sterimol/L: 15.2924

Surface and Volume Properties
Accessible surface: 462.123	Positive charged surface: 347.398	Negative charged surface: 114.725	Volume: 225.75
Hydrophobic surface: 435.05	Hydrophilic surface: 27.073

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

MMs00102341
ASINEX-ZINC00263262