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MMsINC code: MMs03076287

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

OCC(NCc1c2C=Cc3c2c(c2c1cccc2)ccc3)(CO)C

InChI:

InChI=1/C21H21NO2/c1-21(12-23,13-24)22-11-19-16-7-3-2-6-15(16)17-8-4-5-14-9-10-18(19)20(14)17/h2-10,22-24H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.296 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.40505	SlogP: 3.5761	Reactive groups: 0

Topological Properties
Globularity: 0.06687	Sterimol/B1: 2.42567	Sterimol/B2: 4.14754	Sterimol/B3: 4.26171
Sterimol/B4: 7.90106	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 547.764	Positive charged surface: 335.643	Negative charged surface: 191.69	Volume: 321.125
Hydrophobic surface: 438.659	Hydrophilic surface: 109.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03076288
PUBCHEM-ZINC03791641