MMsINC Database Search


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MMsINC code: MMs01733524

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1ncccc1C)C1(CCCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6927 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.96187	SlogP: 3.84052	Reactive groups: 0

Topological Properties
Globularity: 0.181571	Sterimol/B1: 2.31714	Sterimol/B2: 5.01655	Sterimol/B3: 5.93044
Sterimol/B4: 5.98313	Sterimol/L: 13.3319

Surface and Volume Properties
Accessible surface: 523.469	Positive charged surface: 335.682	Negative charged surface: 187.787	Volume: 287.375
Hydrophobic surface: 496.365	Hydrophilic surface: 27.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.