MMsINC Database Search


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MMsINC code: MMs02254761

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(N)C(CCCCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5655 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.32782	SlogP: 2.52077	Reactive groups: 0

Topological Properties
Globularity: 0.0602558	Sterimol/B1: 2.24414	Sterimol/B2: 3.11569	Sterimol/B3: 3.80861
Sterimol/B4: 4.93058	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 467.728	Positive charged surface: 306.333	Negative charged surface: 161.395	Volume: 227.5
Hydrophobic surface: 349.372	Hydrophilic surface: 118.356

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.