MMsINC Database Search


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MMsINC code: MMs02377609

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1CCN(CC1)CCC(O)C1c2c(Cc3c1cccc3)cccc2

InChI:

InChI=1/C21H25NO2/c23-20(9-10-22-11-13-24-14-12-22)21-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)21/h1-8,20-21,23H,9-15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.601 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -3.72185	SlogP: 2.80587	Reactive groups: 0

Topological Properties
Globularity: 0.0859862	Sterimol/B1: 3.09194	Sterimol/B2: 3.28048	Sterimol/B3: 3.9063
Sterimol/B4: 8.13368	Sterimol/L: 15.8561

Surface and Volume Properties
Accessible surface: 568.372	Positive charged surface: 410.042	Negative charged surface: 158.33	Volume: 330.125
Hydrophobic surface: 523.713	Hydrophilic surface: 44.659

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

MMs02377610
NCID-ZINC02022142