MMsINC Database Search


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MMsINC code: MMs00535380

Type: Tautomer
Formula: C₁₇H₂₆N₂O₂

SMILES:

O(CCCCCC)c1ccccc1\C=N/NC(=O)C(C)C

InChI:

InChI=1/C17H26N2O2/c1-4-5-6-9-12-21-16-11-8-7-10-15(16)13-18-19-17(20)14(2)3/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,19,20)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8017 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -4.30617	SlogP: 3.7518	Reactive groups: 0

Topological Properties
Globularity: 0.0331793	Sterimol/B1: 2.55617	Sterimol/B2: 3.54078	Sterimol/B3: 3.59383
Sterimol/B4: 7.0466	Sterimol/L: 20.3439

Surface and Volume Properties
Accessible surface: 618.456	Positive charged surface: 435.231	Negative charged surface: 183.225	Volume: 312.25
Hydrophobic surface: 479.207	Hydrophilic surface: 139.249

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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Parent related molecule:

MMs00535379
CHEMBLOCK-ZINC03081462