MMsINC Database Search


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MMsINC code: MMs01003355

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccc(OCCCCCC)cc1)CC

InChI:

InChI=1/C22H30N2O2/c1-3-5-6-7-15-25-20-12-10-18(11-13-20)16-24-14-8-9-21(24)22-23-19(4-2)17-26-22/h8-14,19H,3-7,15-17H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4652 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -4.92227	SlogP: 5.3173	Reactive groups: 0

Topological Properties
Globularity: 0.0261457	Sterimol/B1: 2.78467	Sterimol/B2: 4.35259	Sterimol/B3: 5.02902
Sterimol/B4: 5.34398	Sterimol/L: 24.4636

Surface and Volume Properties
Accessible surface: 721.029	Positive charged surface: 520.178	Negative charged surface: 200.851	Volume: 378.375
Hydrophobic surface: 626.827	Hydrophilic surface: 94.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.