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MMsINC code: MMs00735056

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(c1ccc(cc1OCC)CNCc1ccccc1)C1CCCC1

InChI:

InChI=1/C21H27NO2/c1-2-23-21-14-18(16-22-15-17-8-4-3-5-9-17)12-13-20(21)24-19-10-6-7-11-19/h3-5,8-9,12-14,19,22H,2,6-7,10-11,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0101 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.27717	SlogP: 5.2293	Reactive groups: 0

Topological Properties
Globularity: 0.0871161	Sterimol/B1: 2.34913	Sterimol/B2: 3.20631	Sterimol/B3: 5.16924
Sterimol/B4: 9.82733	Sterimol/L: 17.5097

Surface and Volume Properties
Accessible surface: 667.739	Positive charged surface: 467.964	Negative charged surface: 199.774	Volume: 348.375
Hydrophobic surface: 611.303	Hydrophilic surface: 56.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00735057
CHEMBRIDGE-ZINC02884177