MMsINC Database Search


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MMsINC code: MMs01059849

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O(C(C)C)CCCNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C18H26N2O2/c1-12(2)22-10-6-9-19-18(21)15-7-8-17-16(11-15)13(3)14(4)20(17)5/h7-8,11-12H,6,9-10H2,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0886 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.18761	SlogP: 3.69924	Reactive groups: 0

Topological Properties
Globularity: 0.0173916	Sterimol/B1: 2.11463	Sterimol/B2: 3.24769	Sterimol/B3: 3.40878
Sterimol/B4: 7.19339	Sterimol/L: 20.0454

Surface and Volume Properties
Accessible surface: 622.227	Positive charged surface: 435.271	Negative charged surface: 181.15	Volume: 322.75
Hydrophobic surface: 525.096	Hydrophilic surface: 97.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.