MMsINC Database Search


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MMsINC code: MMs02459570

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

OC1CCN(CC1)c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C18H18N2O/c21-13-9-11-20(12-10-13)18-14-5-1-3-7-16(14)19-17-8-4-2-6-15(17)18/h1-8,13,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.283 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.09735	SlogP: 3.3491	Reactive groups: 0

Topological Properties
Globularity: 0.105135	Sterimol/B1: 2.5565	Sterimol/B2: 3.54351	Sterimol/B3: 3.70458
Sterimol/B4: 9.72863	Sterimol/L: 13.3191

Surface and Volume Properties
Accessible surface: 500.597	Positive charged surface: 318.281	Negative charged surface: 175.461	Volume: 274.625
Hydrophobic surface: 414.612	Hydrophilic surface: 85.985

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.