MMsINC Database Search


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MMsINC code: MMs00792697

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O(CC=C)c1ccccc1CNCCC

InChI:

InChI=1/C13H19NO/c1-3-9-14-11-12-7-5-6-8-13(12)15-10-4-2/h4-8,14H,2-3,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.918 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.20097	SlogP: 3.0174	Reactive groups: 0

Topological Properties
Globularity: 0.0690556	Sterimol/B1: 2.63909	Sterimol/B2: 3.40729	Sterimol/B3: 5.50735
Sterimol/B4: 6.78075	Sterimol/L: 12.5922

Surface and Volume Properties
Accessible surface: 482.139	Positive charged surface: 330.158	Negative charged surface: 151.981	Volume: 231.75
Hydrophobic surface: 377.655	Hydrophilic surface: 104.484

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

MMs00792698
CHEMBRIDGE-ZINC04820470