MMsINC Database Search


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MMsINC code: MMs00211210

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O(CC(O)Cn1nc(cc1C)C)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C18H26N2O2/c1-12(2)18-7-6-17(8-13(18)3)22-11-16(21)10-20-15(5)9-14(4)19-20/h6-9,12,16,21H,10-11H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4511 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.96217	SlogP: 3.63806	Reactive groups: 0

Topological Properties
Globularity: 0.0630278	Sterimol/B1: 2.33127	Sterimol/B2: 2.39303	Sterimol/B3: 5.37269
Sterimol/B4: 6.30658	Sterimol/L: 18.4393

Surface and Volume Properties
Accessible surface: 610.266	Positive charged surface: 408.282	Negative charged surface: 201.984	Volume: 323
Hydrophobic surface: 506.804	Hydrophilic surface: 103.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.