MMsINC Database Search


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MMsINC code: MMs03040767

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

OC(CN1CCNCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18(14-20-12-10-19-11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19,21H,10-14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.47 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.39595	SlogP: 2.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0343668	Sterimol/B1: 2.95995	Sterimol/B2: 3.59907	Sterimol/B3: 3.73098
Sterimol/B4: 4.35065	Sterimol/L: 18.1566

Surface and Volume Properties
Accessible surface: 550.789	Positive charged surface: 360.36	Negative charged surface: 179.358	Volume: 295.375
Hydrophobic surface: 481.171	Hydrophilic surface: 69.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03040768
PUBCHEM-ZINC03680131