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MMsINC code: MMs02783987

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cccc(CN2CCC(CC2)C(=O)NCCc2ccccc2)c1O

InChI:

InChI=1/C22H28N2O3/c1-27-20-9-5-8-19(21(20)25)16-24-14-11-18(12-15-24)22(26)23-13-10-17-6-3-2-4-7-17/h2-9,18,25H,10-16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9978 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.25556	SlogP: 3.23807	Reactive groups: 0

Topological Properties
Globularity: 0.0559631	Sterimol/B1: 2.12191	Sterimol/B2: 2.60976	Sterimol/B3: 5.55067
Sterimol/B4: 8.28194	Sterimol/L: 20.2866

Surface and Volume Properties
Accessible surface: 674.827	Positive charged surface: 492.754	Negative charged surface: 182.072	Volume: 372.75
Hydrophobic surface: 582.913	Hydrophilic surface: 91.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02783988
PUBCHEM-ZINC01179418