MMsINC Database Search


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MMsINC code: MMs02768358

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

Oc1ccc(\N=C\c2ccc(N3CCCC3)cc2C)cc1

InChI:

InChI=1/C18H20N2O/c1-14-12-17(20-10-2-3-11-20)7-4-15(14)13-19-16-5-8-18(21)9-6-16/h4-9,12-13,21H,2-3,10-11H2,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.466 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.90138	SlogP: 4.05142	Reactive groups: 0

Topological Properties
Globularity: 0.0297469	Sterimol/B1: 2.41222	Sterimol/B2: 3.04279	Sterimol/B3: 3.29704
Sterimol/B4: 5.98134	Sterimol/L: 17.6572

Surface and Volume Properties
Accessible surface: 541.53	Positive charged surface: 368.594	Negative charged surface: 172.936	Volume: 287.875
Hydrophobic surface: 462.384	Hydrophilic surface: 79.146

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.