MMsINC Database Search


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MMsINC code: MMs00786098

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(CCOCCN1CCCc2c1cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H25NO2/c1-3-11-21-19(7-1)9-5-13-23(21)26-18-17-25-16-15-24-14-6-10-20-8-2-4-12-22(20)24/h1-5,7-9,11-13H,6,10,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.176 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -5.56317	SlogP: 4.68797	Reactive groups: 0

Topological Properties
Globularity: 0.139877	Sterimol/B1: 2.19174	Sterimol/B2: 3.02209	Sterimol/B3: 6.63632
Sterimol/B4: 7.14615	Sterimol/L: 17.5226

Surface and Volume Properties
Accessible surface: 647.673	Positive charged surface: 426.686	Negative charged surface: 210.172	Volume: 357.5
Hydrophobic surface: 638.055	Hydrophilic surface: 9.6180000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.