MMsINC Database Search


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MMsINC code: MMs00140012

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CC)cccc2

InChI:

InChI=1/C17H18N2O/c1-3-19-16-7-5-4-6-15(16)18-17(19)12-13-8-10-14(20-2)11-9-13/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4176 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.71093	SlogP: 3.92197	Reactive groups: 0

Topological Properties
Globularity: 0.109005	Sterimol/B1: 2.48573	Sterimol/B2: 3.50076	Sterimol/B3: 3.87629
Sterimol/B4: 8.15229	Sterimol/L: 14.8304

Surface and Volume Properties
Accessible surface: 509.372	Positive charged surface: 339.501	Negative charged surface: 169.872	Volume: 274.875
Hydrophobic surface: 457.395	Hydrophilic surface: 51.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.