MMsINC Database Search


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MMsINC code: MMs02038134

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)C)c1cccc(C)c1C

InChI:

InChI=1/C16H26N2O2/c1-13-5-4-6-16(14(13)2)20-12-15(19)11-18-9-7-17(3)8-10-18/h4-6,15,19H,7-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.729 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -1.81173	SlogP: 1.29054	Reactive groups: 0

Topological Properties
Globularity: 0.0348999	Sterimol/B1: 3.06086	Sterimol/B2: 3.32341	Sterimol/B3: 3.60323
Sterimol/B4: 5.6729	Sterimol/L: 18.1582

Surface and Volume Properties
Accessible surface: 566.812	Positive charged surface: 445.784	Negative charged surface: 121.029	Volume: 294
Hydrophobic surface: 522.141	Hydrophilic surface: 44.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02038135
IFLAB-ZINC04305073