MMsINC Database Search


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MMsINC code: MMs00726307

Type: Neutral
Formula: C₁₇H₂₆N₂O

SMILES:

O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCC(C)C

InChI:

InChI=1/C17H26N2O/c1-12(2)11-18-16(20)19-17(5,6)15-9-7-8-14(10-15)13(3)4/h7-10,12H,3,11H2,1-2,4-6H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6108 kcal/mol

Physical Properties
Molecular Weight: 274.408 g/mol	logS: -4.18449	SlogP: 4.2215	Reactive groups: 1

Topological Properties
Globularity: 0.07153	Sterimol/B1: 3.23227	Sterimol/B2: 3.47312	Sterimol/B3: 3.96025
Sterimol/B4: 7.17731	Sterimol/L: 15.4392

Surface and Volume Properties
Accessible surface: 570.003	Positive charged surface: 387.573	Negative charged surface: 182.43	Volume: 301.875
Hydrophobic surface: 433.499	Hydrophilic surface: 136.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.