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MMsINC code: MMs00928885

Type: Neutral
Formula: C₂₁H₂₇NO

SMILES:

OC(CCN1CCCCC1)(c1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C21H27NO/c1-18-9-8-12-20(17-18)21(23,19-10-4-2-5-11-19)13-16-22-14-6-3-7-15-22/h2,4-5,8-12,17,23H,3,6-7,13-16H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8344 kcal/mol

Physical Properties
Molecular Weight: 309.453 g/mol	logS: -4.25153	SlogP: 4.41842	Reactive groups: 0

Topological Properties
Globularity: 0.131762	Sterimol/B1: 2.20515	Sterimol/B2: 2.97264	Sterimol/B3: 5.09992
Sterimol/B4: 9.61475	Sterimol/L: 14.1562

Surface and Volume Properties
Accessible surface: 588.911	Positive charged surface: 404.641	Negative charged surface: 184.27	Volume: 334.625
Hydrophobic surface: 561.283	Hydrophilic surface: 27.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00928886
CHEMDIV-ZINC04141799