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MMsINC code: MMs02230047

Type: Neutral
Formula: C₂₂H₂₇NO₂

SMILES:

O(C(C)c1ccccc1)C(=O)CC(N1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H27NO2/c1-18(19-11-5-2-6-12-19)25-22(24)17-21(20-13-7-3-8-14-20)23-15-9-4-10-16-23/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9108 kcal/mol

Physical Properties
Molecular Weight: 337.463 g/mol	logS: -4.39568	SlogP: 5.0991	Reactive groups: 1

Topological Properties
Globularity: 0.104276	Sterimol/B1: 3.3449	Sterimol/B2: 3.43787	Sterimol/B3: 4.42831
Sterimol/B4: 7.45175	Sterimol/L: 16.289

Surface and Volume Properties
Accessible surface: 629.059	Positive charged surface: 411.78	Negative charged surface: 217.279	Volume: 354.25
Hydrophobic surface: 589.086	Hydrophilic surface: 39.973

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02230048
NCID-ZINC01569404