MMsINC Database Search


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MMsINC code: MMs02891796

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O1CCN(CC1)CC(Oc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C17H21NO2/c1-14(13-18-8-10-19-11-9-18)20-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2895 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.82972	SlogP: 2.9393	Reactive groups: 0

Topological Properties
Globularity: 0.126328	Sterimol/B1: 2.14255	Sterimol/B2: 2.81269	Sterimol/B3: 5.01123
Sterimol/B4: 7.2833	Sterimol/L: 14.7834

Surface and Volume Properties
Accessible surface: 522.644	Positive charged surface: 367.383	Negative charged surface: 145.494	Volume: 281.125
Hydrophobic surface: 485.217	Hydrophilic surface: 37.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02891797
PUBCHEM-ZINC02518825