MMsINC Database Search


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MMsINC code: MMs02254189

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C(C1(NCC)CCCC1)c1ccccc1

InChI:

InChI=1/C14H19NO/c1-2-15-14(10-6-7-11-14)13(16)12-8-4-3-5-9-12/h3-5,8-9,15H,2,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5656 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -2.73986	SlogP: 2.7916	Reactive groups: 0

Topological Properties
Globularity: 0.250366	Sterimol/B1: 2.25254	Sterimol/B2: 3.61529	Sterimol/B3: 4.11024
Sterimol/B4: 7.77167	Sterimol/L: 12.2259

Surface and Volume Properties
Accessible surface: 437.234	Positive charged surface: 289.622	Negative charged surface: 147.612	Volume: 235.625
Hydrophobic surface: 388.524	Hydrophilic surface: 48.71

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: no related molecules available.