MMsINC Database Search


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MMsINC code: MMs00710322

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(C)c1ccc(cc1)CCNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2O/c1-21-16-8-6-14(7-9-16)10-11-19-12-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6306 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.29503	SlogP: 3.77517	Reactive groups: 0

Topological Properties
Globularity: 0.0241419	Sterimol/B1: 2.84335	Sterimol/B2: 3.63663	Sterimol/B3: 4.36066
Sterimol/B4: 5.00467	Sterimol/L: 18.907

Surface and Volume Properties
Accessible surface: 575.729	Positive charged surface: 382.525	Negative charged surface: 187.507	Volume: 294.25
Hydrophobic surface: 497.34	Hydrophilic surface: 78.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00710323
CHEMBRIDGE-ZINC02482187