MMsINC Database Search


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MMsINC code: MMs02706677

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

Oc1ccc(cc1)\C=N\c1ccc(N2CCC(CC2)C)cc1

InChI:

InChI=1/C19H22N2O/c1-15-10-12-21(13-11-15)18-6-4-17(5-7-18)20-14-16-2-8-19(22)9-3-16/h2-9,14-15,22H,10-13H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.989 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.14445	SlogP: 4.3791	Reactive groups: 0

Topological Properties
Globularity: 0.028318	Sterimol/B1: 2.87508	Sterimol/B2: 3.08111	Sterimol/B3: 3.4525
Sterimol/B4: 4.55064	Sterimol/L: 19.7036

Surface and Volume Properties
Accessible surface: 572.644	Positive charged surface: 393.334	Negative charged surface: 179.309	Volume: 306.75
Hydrophobic surface: 473.616	Hydrophilic surface: 99.028

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.