MMsINC Database Search


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MMsINC code: MMs03732021

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O(C)c1cc2CCC3C(CCC(C#N)(C)C3CC#N)c2cc1

InChI:

InChI=1/C19H22N2O/c1-19(12-21)9-7-16-15-6-4-14(22-2)11-13(15)3-5-17(16)18(19)8-10-20/h4,6,11,16-18H,3,5,7-9H2,1-2H3/t16-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.119 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.59769	SlogP: 4.19474	Reactive groups: 0

Topological Properties
Globularity: 0.151569	Sterimol/B1: 3.43068	Sterimol/B2: 3.49498	Sterimol/B3: 4.79276
Sterimol/B4: 6.77559	Sterimol/L: 15.1722

Surface and Volume Properties
Accessible surface: 518.799	Positive charged surface: 342.198	Negative charged surface: 176.601	Volume: 298.625
Hydrophobic surface: 372.215	Hydrophilic surface: 146.584

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.