MMsINC Database Search


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MMsINC code: MMs02530918

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C1CCN(CC1O)Cc1cccnc1

InChI:

InChI=1/C18H22N2O2/c1-22-16-6-4-15(5-7-16)17-8-10-20(13-18(17)21)12-14-3-2-9-19-11-14/h2-7,9,11,17-18,21H,8,10,12-13H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5235 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -1.90057	SlogP: 2.707	Reactive groups: 0

Topological Properties
Globularity: 0.093077	Sterimol/B1: 2.6193	Sterimol/B2: 3.3065	Sterimol/B3: 3.97704
Sterimol/B4: 6.19635	Sterimol/L: 16.7031

Surface and Volume Properties
Accessible surface: 559.482	Positive charged surface: 420.15	Negative charged surface: 139.332	Volume: 301.5
Hydrophobic surface: 483.399	Hydrophilic surface: 76.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02530919
NIH-ZINC04093296