MMsINC Database Search


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MMsINC code: MMs00500950

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(CNC1CC1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H20N2O/c21-14(11-19-13-9-10-13)12-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-8,13-14,19,21H,9-12H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7282 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.53225	SlogP: 3.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0519108	Sterimol/B1: 2.82508	Sterimol/B2: 2.97939	Sterimol/B3: 3.74032
Sterimol/B4: 8.9485	Sterimol/L: 14.8679

Surface and Volume Properties
Accessible surface: 550.183	Positive charged surface: 331.436	Negative charged surface: 207.89	Volume: 290.75
Hydrophobic surface: 464.174	Hydrophilic surface: 86.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00500951
CHEMBLOCK-ZINC00129528