MMsINC Database Search


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MMsINC code: MMs01009004

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(CC)c1nc2c(n1Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C19H22N2O/c1-4-18(22)19-20-16-7-5-6-8-17(16)21(19)12-15-11-13(2)9-10-14(15)3/h5-11,18,22H,4,12H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1547 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.54615	SlogP: 4.50674	Reactive groups: 0

Topological Properties
Globularity: 0.383558	Sterimol/B1: 2.08346	Sterimol/B2: 4.80785	Sterimol/B3: 4.87562
Sterimol/B4: 10.3176	Sterimol/L: 12.1588

Surface and Volume Properties
Accessible surface: 560.554	Positive charged surface: 347.093	Negative charged surface: 213.46	Volume: 309.125
Hydrophobic surface: 479.85	Hydrophilic surface: 80.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.