MMsINC Database Search


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MMsINC code: MMs01059839

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC(CC)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C16H22N2O/c1-6-10(2)17-16(19)13-7-8-15-14(9-13)11(3)12(4)18(15)5/h7-10H,6H2,1-5H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9134 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.04497	SlogP: 3.68264	Reactive groups: 0

Topological Properties
Globularity: 0.0552178	Sterimol/B1: 2.16958	Sterimol/B2: 3.47774	Sterimol/B3: 5.41841
Sterimol/B4: 5.55533	Sterimol/L: 15.337

Surface and Volume Properties
Accessible surface: 525.33	Positive charged surface: 349.969	Negative charged surface: 170.462	Volume: 279.75
Hydrophobic surface: 444.945	Hydrophilic surface: 80.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.