MMsINC Database Search


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MMsINC code: MMs01008974

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

OC(CC)c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C18H20N2O/c1-3-17(21)18-19-15-10-6-7-11-16(15)20(18)12-14-9-5-4-8-13(14)2/h4-11,17,21H,3,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4866 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.07223	SlogP: 4.19832	Reactive groups: 0

Topological Properties
Globularity: 0.264052	Sterimol/B1: 2.31657	Sterimol/B2: 3.71886	Sterimol/B3: 4.83897
Sterimol/B4: 9.70073	Sterimol/L: 12.9781

Surface and Volume Properties
Accessible surface: 528.44	Positive charged surface: 320.51	Negative charged surface: 207.93	Volume: 291.875
Hydrophobic surface: 446.629	Hydrophilic surface: 81.811

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