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MMsINC code: MMs03101706

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O(C(CN1CCN(CC1)CCC(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.451 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -3.21283	SlogP: 3.3064	Reactive groups: 0

Topological Properties
Globularity: 0.100847	Sterimol/B1: 2.12957	Sterimol/B2: 3.76546	Sterimol/B3: 5.34708
Sterimol/B4: 8.70532	Sterimol/L: 18.3696

Surface and Volume Properties
Accessible surface: 663.008	Positive charged surface: 473.5	Negative charged surface: 189.508	Volume: 378.25
Hydrophobic surface: 622.491	Hydrophilic surface: 40.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03101707
PUBCHEM-ZINC04213140