MMsINC Database Search


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MMsINC code: MMs00599775

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O(Cc1ccccc1)CC(O)CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29NO2/c24-22(18-25-17-21-9-5-2-6-10-21)16-23-13-11-20(12-14-23)15-19-7-3-1-4-8-19/h1-10,20,22,24H,11-18H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.015 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.96796	SlogP: 3.78517	Reactive groups: 0

Topological Properties
Globularity: 0.0409206	Sterimol/B1: 3.06391	Sterimol/B2: 3.32594	Sterimol/B3: 3.90749
Sterimol/B4: 4.75156	Sterimol/L: 21.5238

Surface and Volume Properties
Accessible surface: 667.767	Positive charged surface: 461.079	Negative charged surface: 206.688	Volume: 365.125
Hydrophobic surface: 613.713	Hydrophilic surface: 54.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00599776
CHEMBRIDGE-ZINC00273426