MMsINC Database Search


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MMsINC code: MMs02252187

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)CCN1CC(CCC1)C

InChI:

InChI=1/C15H21NO2/c1-12-3-2-9-16(11-12)10-8-15(18)13-4-6-14(17)7-5-13/h4-7,12,17H,2-3,8-11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6794 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.06357	SlogP: 2.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0351967	Sterimol/B1: 2.52925	Sterimol/B2: 3.07596	Sterimol/B3: 3.84178
Sterimol/B4: 5.10909	Sterimol/L: 16.6074

Surface and Volume Properties
Accessible surface: 504.347	Positive charged surface: 360.66	Negative charged surface: 143.687	Volume: 259
Hydrophobic surface: 397.693	Hydrophilic surface: 106.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02252188
NCID-ZINC01598707