MMsINC Database Search


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MMsINC code: MMs01059920

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7917 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.17041	SlogP: 3.68264	Reactive groups: 0

Topological Properties
Globularity: 0.0445117	Sterimol/B1: 2.31813	Sterimol/B2: 2.4219	Sterimol/B3: 4.35286
Sterimol/B4: 7.45266	Sterimol/L: 15.2807

Surface and Volume Properties
Accessible surface: 530.808	Positive charged surface: 339.562	Negative charged surface: 185.276	Volume: 278.75
Hydrophobic surface: 423.679	Hydrophilic surface: 107.129

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