MMsINC Database Search


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MMsINC code: MMs00129025

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cccc(C)c1C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-12-7-6-10-17(14(12)3)21-19(22)16-11-13(2)20-18-9-5-4-8-15(16)18/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.098 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.89119	SlogP: 4.41236	Reactive groups: 0

Topological Properties
Globularity: 0.0298051	Sterimol/B1: 2.44186	Sterimol/B2: 3.55629	Sterimol/B3: 5.05048
Sterimol/B4: 5.76923	Sterimol/L: 15.5945

Surface and Volume Properties
Accessible surface: 539.711	Positive charged surface: 315.106	Negative charged surface: 219.575	Volume: 294.25
Hydrophobic surface: 502.04	Hydrophilic surface: 37.671

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.