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MMsINC code: MMs00059236

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.176 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.47319	SlogP: 3.9869	Reactive groups: 0

Topological Properties
Globularity: 0.134661	Sterimol/B1: 3.60923	Sterimol/B2: 4.49736	Sterimol/B3: 5.65827
Sterimol/B4: 5.69681	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 602.02	Positive charged surface: 407.635	Negative charged surface: 194.385	Volume: 345
Hydrophobic surface: 578.644	Hydrophilic surface: 23.376

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00059237
ASINEX-ZINC00001315