MMsINC Database Search


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MMsINC code: MMs02808087

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N(CCc1ncccc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N2O/c1-21(14-12-16-9-4-5-13-20-16)19(22)18-11-6-8-15-7-2-3-10-17(15)18/h2-11,13H,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.373 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.02705	SlogP: 3.54947	Reactive groups: 0

Topological Properties
Globularity: 0.053707	Sterimol/B1: 2.48706	Sterimol/B2: 2.94095	Sterimol/B3: 4.50916
Sterimol/B4: 7.46455	Sterimol/L: 16.714

Surface and Volume Properties
Accessible surface: 541.898	Positive charged surface: 338.912	Negative charged surface: 193.084	Volume: 296.5
Hydrophobic surface: 512.805	Hydrophilic surface: 29.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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.