MMsINC Database Search


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MMsINC code: MMs02356032

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

O(C)c1ccc(OC)cc1C(N(CCCC)CCCC)=N

InChI:

InChI=1/C17H28N2O2/c1-5-7-11-19(12-8-6-2)17(18)15-13-14(20-3)9-10-16(15)21-4/h9-10,13,18H,5-8,11-12H2,1-4H3/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6205 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -3.81494	SlogP: 3.93137	Reactive groups: 0

Topological Properties
Globularity: 0.202708	Sterimol/B1: 2.89055	Sterimol/B2: 3.41558	Sterimol/B3: 6.11264
Sterimol/B4: 7.5245	Sterimol/L: 16.2774

Surface and Volume Properties
Accessible surface: 589.702	Positive charged surface: 462.112	Negative charged surface: 127.589	Volume: 317.875
Hydrophobic surface: 490.564	Hydrophilic surface: 99.138

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