MMsINC Database Search


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MMsINC code: MMs00472851

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C16H22N2O/c19-16(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-17-15/h4-7,14-15,17H,1-3,8-11H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9536 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.95296	SlogP: 2.41617	Reactive groups: 0

Topological Properties
Globularity: 0.0328291	Sterimol/B1: 2.48203	Sterimol/B2: 2.86979	Sterimol/B3: 3.25867
Sterimol/B4: 5.87351	Sterimol/L: 16.604

Surface and Volume Properties
Accessible surface: 515.345	Positive charged surface: 366.671	Negative charged surface: 148.674	Volume: 269.875
Hydrophobic surface: 450.644	Hydrophilic surface: 64.701

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.