MMsINC Database Search


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MMsINC code: MMs01059908

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C17H24N2O/c1-6-11(3)18-17(20)14-8-9-16-15(10-14)12(4)13(5)19(16)7-2/h8-11H,6-7H2,1-5H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7014 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.37218	SlogP: 4.07274	Reactive groups: 0

Topological Properties
Globularity: 0.06546	Sterimol/B1: 1.99385	Sterimol/B2: 4.05901	Sterimol/B3: 5.58237
Sterimol/B4: 5.79899	Sterimol/L: 15.3329

Surface and Volume Properties
Accessible surface: 545.323	Positive charged surface: 357.291	Negative charged surface: 182.854	Volume: 294.375
Hydrophobic surface: 446.063	Hydrophilic surface: 99.26

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.