MMsINC Database Search


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MMsINC code: MMs02850556

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

o1cccc1CCC(N(C)C)c1ccccc1

InChI:

InChI=1/C15H19NO/c1-16(2)15(13-7-4-3-5-8-13)11-10-14-9-6-12-17-14/h3-9,12,15H,10-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6125 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.03904	SlogP: 3.61057	Reactive groups: 0

Topological Properties
Globularity: 0.169264	Sterimol/B1: 2.1179	Sterimol/B2: 3.57204	Sterimol/B3: 5.27042
Sterimol/B4: 5.63161	Sterimol/L: 13.478

Surface and Volume Properties
Accessible surface: 473.193	Positive charged surface: 316.277	Negative charged surface: 156.916	Volume: 247.5
Hydrophobic surface: 462.302	Hydrophilic surface: 10.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02850557
PUBCHEM-ZINC02013421