MMsINC Database Search


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MMsINC code: MMs03649085

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

Oc1c(cccc1\C=N\c1ccc(N2CCCCC2)cc1)C

InChI:

InChI=1/C19H22N2O/c1-15-6-5-7-16(19(15)22)14-20-17-8-10-18(11-9-17)21-12-3-2-4-13-21/h5-11,14,22H,2-4,12-13H2,1H3/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.21 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.7897	SlogP: 4.44152	Reactive groups: 0

Topological Properties
Globularity: 0.0227018	Sterimol/B1: 2.31913	Sterimol/B2: 2.57217	Sterimol/B3: 3.57412
Sterimol/B4: 6.12312	Sterimol/L: 18.2963

Surface and Volume Properties
Accessible surface: 566.438	Positive charged surface: 395.229	Negative charged surface: 171.209	Volume: 309.5
Hydrophobic surface: 513.01	Hydrophilic surface: 53.428

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.