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MMsINC code: MMs00801592

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CCCCN1CCN(CC1)C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-23-14-16-24(17-15-23)13-5-6-18-26-21-11-9-20(10-12-21)22(25)19-7-3-2-4-8-19/h2-4,7-12H,5-6,13-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.91 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -3.85623	SlogP: 3.324	Reactive groups: 0

Topological Properties
Globularity: 0.0234718	Sterimol/B1: 2.58853	Sterimol/B2: 3.02681	Sterimol/B3: 3.91443
Sterimol/B4: 5.39328	Sterimol/L: 23.1394

Surface and Volume Properties
Accessible surface: 685.812	Positive charged surface: 502.576	Negative charged surface: 183.236	Volume: 367.375
Hydrophobic surface: 639.435	Hydrophilic surface: 46.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00801593
CHEMBRIDGE-ZINC04845243