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MMsINC code: MMs02917522

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

OC(=O)c1c2CCCCCCCCCCc2nc2c1cccc2C

InChI:

InChI=1/C21H27NO2/c1-15-11-10-13-17-19(21(23)24)16-12-8-6-4-2-3-5-7-9-14-18(16)22-20(15)17/h10-11,13H,2-9,12,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.17 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -6.28342	SlogP: 5.46076	Reactive groups: 0

Topological Properties
Globularity: 0.0701316	Sterimol/B1: 2.00685	Sterimol/B2: 2.71184	Sterimol/B3: 4.18943
Sterimol/B4: 8.95177	Sterimol/L: 14.7636

Surface and Volume Properties
Accessible surface: 560.131	Positive charged surface: 369.455	Negative charged surface: 185.366	Volume: 337.25
Hydrophobic surface: 473.873	Hydrophilic surface: 86.258

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules

MMs02917523
PUBCHEM-ZINC02755240