MMsINC Database Search


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MMsINC code: MMs02260743

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O(C)c1cc2[nH]c3c(CCN(CCC)C3C)c2cc1

InChI:

InChI=1/C16H22N2O/c1-4-8-18-9-7-14-13-6-5-12(19-3)10-15(13)17-16(14)11(18)2/h5-6,10-11,17H,4,7-9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9822 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.78959	SlogP: 3.60107	Reactive groups: 0

Topological Properties
Globularity: 0.0293658	Sterimol/B1: 2.74868	Sterimol/B2: 3.35638	Sterimol/B3: 3.55401
Sterimol/B4: 5.29292	Sterimol/L: 17.3169

Surface and Volume Properties
Accessible surface: 513.766	Positive charged surface: 386.212	Negative charged surface: 121.992	Volume: 272
Hydrophobic surface: 441.09	Hydrophilic surface: 72.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02260744
NCID-ZINC01609696