MMsINC Database Search


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MMsINC code: MMs00139141

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

OC(C)c1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C19H22N2O/c1-13(2)16-10-8-15(9-11-16)12-21-18-7-5-4-6-17(18)20-19(21)14(3)22/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1523 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.9009	SlogP: 4.6232	Reactive groups: 0

Topological Properties
Globularity: 0.125219	Sterimol/B1: 3.39042	Sterimol/B2: 4.48256	Sterimol/B3: 5.71642
Sterimol/B4: 5.97164	Sterimol/L: 13.9602

Surface and Volume Properties
Accessible surface: 555.273	Positive charged surface: 345.269	Negative charged surface: 210.003	Volume: 310.375
Hydrophobic surface: 423.478	Hydrophilic surface: 131.795

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.