MMsINC Database Search


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MMsINC code: MMs02313837

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

OC(Cc1ccccc1)CN1CCN(CC1)CC(O)Cc1ccccc1

InChI:

InChI=1/C22H30N2O2/c25-21(15-19-7-3-1-4-8-19)17-23-11-13-24(14-12-23)18-22(26)16-20-9-5-2-6-10-20/h1-10,21-22,25-26H,11-18H2/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.975 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -2.78882	SlogP: 1.81114	Reactive groups: 0

Topological Properties
Globularity: 0.0437811	Sterimol/B1: 2.87374	Sterimol/B2: 2.89566	Sterimol/B3: 4.17591
Sterimol/B4: 7.60195	Sterimol/L: 19.6234

Surface and Volume Properties
Accessible surface: 678.613	Positive charged surface: 467.507	Negative charged surface: 211.106	Volume: 374.75
Hydrophobic surface: 609.134	Hydrophilic surface: 69.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02313838
NCID-ZINC01679214