MMsINC Database Search


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MMsINC code: MMs00473828

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C19H22N2O/c1-13(2)14-7-9-17(10-8-14)21-19(22)18-11-15-5-3-4-6-16(15)12-20-18/h3-10,13,18,20H,11-12H2,1-2H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4112 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.81004	SlogP: 3.72937	Reactive groups: 0

Topological Properties
Globularity: 0.0390455	Sterimol/B1: 2.94702	Sterimol/B2: 3.74387	Sterimol/B3: 3.89726
Sterimol/B4: 5.40554	Sterimol/L: 18.5965

Surface and Volume Properties
Accessible surface: 575.197	Positive charged surface: 375.644	Negative charged surface: 199.553	Volume: 305.5
Hydrophobic surface: 468.861	Hydrophilic surface: 106.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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.