MMsINC Database Search


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MMsINC code: MMs02666913

Type: Neutral
Formula: C₁₉H₃₀N₂O

SMILES:

O=C(NC1CCCCC1)C(C#N)=C1CCC(CC1)C(C)(C)C

InChI:

InChI=1/C19H30N2O/c1-19(2,3)15-11-9-14(10-12-15)17(13-20)18(22)21-16-7-5-4-6-8-16/h15-16H,4-12H2,1-3H3,(H,21,22)/b17-14-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4208 kcal/mol

Physical Properties
Molecular Weight: 302.462 g/mol	logS: -6.28274	SlogP: 4.49178	Reactive groups: 0

Topological Properties
Globularity: 0.060781	Sterimol/B1: 2.03042	Sterimol/B2: 3.89226	Sterimol/B3: 5.16757
Sterimol/B4: 6.6882	Sterimol/L: 16.9212

Surface and Volume Properties
Accessible surface: 579.726	Positive charged surface: 402.858	Negative charged surface: 176.868	Volume: 326.875
Hydrophobic surface: 426.579	Hydrophilic surface: 153.147

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.