MMsINC Database Search


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MMsINC code: MMs02855964

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(C1CCCC1)c1ccc(cc1)C(N)C

InChI:

InChI=1/C13H19NO/c1-10(14)11-6-8-13(9-7-11)15-12-4-2-3-5-12/h6-10,12H,2-5,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6157 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.38331	SlogP: 3.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0666852	Sterimol/B1: 2.37495	Sterimol/B2: 3.3395	Sterimol/B3: 4.35753
Sterimol/B4: 4.44225	Sterimol/L: 14.3726

Surface and Volume Properties
Accessible surface: 452.533	Positive charged surface: 319.663	Negative charged surface: 132.87	Volume: 223.5
Hydrophobic surface: 373.619	Hydrophilic surface: 78.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02855965
PUBCHEM-ZINC02020665