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MMsINC code: MMs03027865

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

OC1c2c(cccc2)C(O)C1(N1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H24N2O2/c1-20(18(23)16-9-5-6-10-17(16)19(20)24)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h2-10,18-19,23-24H,11-14H2,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.006 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.17145	SlogP: 2.5389	Reactive groups: 0

Topological Properties
Globularity: 0.139544	Sterimol/B1: 2.08805	Sterimol/B2: 3.59084	Sterimol/B3: 5.15614
Sterimol/B4: 8.10063	Sterimol/L: 14.7551

Surface and Volume Properties
Accessible surface: 555.93	Positive charged surface: 370.264	Negative charged surface: 185.666	Volume: 321.625
Hydrophobic surface: 457.228	Hydrophilic surface: 98.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03027866
PUBCHEM-ZINC03631847