MMsINC Database Search


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MMsINC code: MMs00276693

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(CNCc1ccccc1)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C18H20N2O/c21-17(13-19-12-15-6-2-1-3-7-15)14-20-11-10-16-8-4-5-9-18(16)20/h1-11,17,19,21H,12-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3067 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -2.90109	SlogP: 3.3248	Reactive groups: 0

Topological Properties
Globularity: 0.068486	Sterimol/B1: 2.11293	Sterimol/B2: 3.98199	Sterimol/B3: 4.85152
Sterimol/B4: 5.34287	Sterimol/L: 16.8131

Surface and Volume Properties
Accessible surface: 560.493	Positive charged surface: 339.932	Negative charged surface: 214.989	Volume: 293.75
Hydrophobic surface: 497.552	Hydrophilic surface: 62.941

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

MMs00276694
ASINEX-ZINC02707603