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MMsINC code: MMs02746700

Type: Neutral
Formula: C₂₂H₂₇NO

SMILES:

O(CCC1N(CCC1)C)C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C22H27NO/c1-23-15-6-9-19(23)14-16-24-22-20-10-4-2-7-17(20)12-13-18-8-3-5-11-21(18)22/h2-5,7-8,10-11,19,22H,6,9,12-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.911 kcal/mol

Physical Properties
Molecular Weight: 321.464 g/mol	logS: -4.76682	SlogP: 4.47094	Reactive groups: 0

Topological Properties
Globularity: 0.248099	Sterimol/B1: 2.3568	Sterimol/B2: 5.53861	Sterimol/B3: 5.9397
Sterimol/B4: 7.26329	Sterimol/L: 13.4445

Surface and Volume Properties
Accessible surface: 575.689	Positive charged surface: 410.659	Negative charged surface: 165.03	Volume: 343.75
Hydrophobic surface: 569.196	Hydrophilic surface: 6.4929999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02746701
PUBCHEM-ZINC00971557