MMsINC Database Search


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MMsINC code: MMs03240852

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

OCCCC1Cc2c(N(C1)C)cccc2

InChI:

InChI=1/C13H19NO/c1-14-10-11(5-4-8-15)9-12-6-2-3-7-13(12)14/h2-3,6-7,11,15H,4-5,8-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4825 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.77349	SlogP: 2.06757	Reactive groups: 0

Topological Properties
Globularity: 0.0458161	Sterimol/B1: 2.46883	Sterimol/B2: 2.77977	Sterimol/B3: 3.04932
Sterimol/B4: 7.2498	Sterimol/L: 14.1952

Surface and Volume Properties
Accessible surface: 434.374	Positive charged surface: 332.091	Negative charged surface: 102.283	Volume: 220.75
Hydrophobic surface: 372.569	Hydrophilic surface: 61.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.